UK Atomic, Molecular and Optical physics R-matrix consortium (UK AMOR)

Lead Research Organisation: University College London
Department Name: Physics and Astronomy

Abstract

The R-matrix methodology is a UK success story. The method was originally developed to provide rigorous treatment of electron collisions with ions and atoms. It was then expanded to treat electron molecule collisions and matter in intense laser fields. Further extension to treat ultracold chemistry forms part of this proposal. The development of the software based on R-matrix methodology has received extensive support from CCPQ (and its predecessors), EPSRC and eCSE. The resulting code set is at the forefront of international atomic, molecular and optical (AMO) physics and is used by researchers world-wide. R-matrix studies have ridden successive waves of computer development and as a result are making an increasing contribution to science and technology in many areas.

UK AMOR is a new High End Computing consortium which will work in the general area of AMO physics. Problems studied using ARCHER will include:

a) The interaction of atoms and molecules with light including intense light sources. R-matrix with time-dependence (RMT) is the leading code in this area, allowing calculations at the intersection of atomic and strong-field physics. Ongoing extensions to molecules, and atoms in arbitrarily polarised laser pulses will further establish the code on the world stage. This will provide key support for exciting experimental work being performed on these physical processes.

b) Electron collisions with atoms, ions and molecules using UK codes which are widely used internationally. Calculations will focus on applications ranging from fusion plasmas to radiation damage in biological systems. For fusion we will focus on high accuracy calculations on atoms and ions, and key molecules important for fusion experiments. We will also perform high accuracy electron-molecule collisions calculations to study:
1) large systems such as molecular clusters and biomolecules where results are important for studies radiation of tracks and DNA damage.
2) processes of applied relevance for extended energy ranges,
3) processes of applied where improved models will provide more accurate scattering data
4) benchmark problems with full uncertainty quantification.
These studies are only possible using the new UKRMol(+) code and ARCHER.

c) Ultracold chemistry: this a new area of study. Codes will be developed to treat ultraslow collisions for reactive systems over deep potential wells. Such systems are characterised by complex resonance structures whose study offers unique opportunities for chemical control and insights into this fundamental process. The methodology will also be applicable to a variety of related low-energy processes such as radiative association. Calculations will be performed on systems accessible to planned state-of-the-art experiment.

Planned Impact

The main UK AMOR impacts can be summarized as follows:

Knowledge:

(i) the provision of ARCHER time to the UK R-matrix community to interpret, guide and enable novel science with high potential for future societal and economic impact. Planned calculations touch on key experimental areas and will be performed with the needs of experimental community in mind. The main areas are:
(a) the use attosecond light to investigate and control electron dynamics. This control can be exploited to provide XUV laser light with controllable parameters and improve our understanding of reaction dynamics impacting on many different areas of science, especially in research areas involving chiral molecules, such as chemistry and biochemistry.
(b) the provision of reliable atomic physics data to fusion community and to model stellar interiors.
(c) the study of electron and positron collisions from molecules and molecular clusters of applied interest. High end calculations with these codes are increasingly replacing experiment for computation of molecular processes in plasmas and results are used for technological studies, fusion and astrophysics and, potentially, as the input for radiation track models of living systems.
(d) It is the dawn of studying chemical reactions at ultralow temperatures and, for reactions involving more than 2 atoms, there is little theoretical support. Studies in this area will focus on problems which are amenable to experiment. Potential experimental collaborators include the groups in Oxford, UCL, Nijmegen, Columbia, UCLouvain.

(ii) the continuous development of associated software made freely available to the scientific community. Free distribution of our codes maximizes their impact: thus, for example, a significant majority of calculations performed using the UKRmol electron-molecule suite are performed outside the UK.

Economic impact:

Calculations on electron - atom and - molecule processes are of applied importance, for example, for the provision of data for diagnostics calculations in magnetic fusion. Another example where molecular data is needed is Focused Electron Beam Induced Deposition (FEBID), a nanofabrication technique based on direct deposition requires understanding of electron induced break-up of precursor molecules. Many of these are big (many atom), metal containing molecules that are too electron rich to be even attempted with existing codes, but very recent developments in the UK AMOR suite will now make them possible.

Developments in the suite of codes will be shared with project partner Quantemol Ltd, an export-driven company which provides commercial companies and academic researchers expert systems for solving problems of practical importance. The company has launched two products aimed at the plasma etching industry, including Quantemol-N, an expert system which runs the UKRmol+ predecessor (UKRmol). Quantemol will adapt their Quantemol-N front end to run UKRmol+. Its increased functionality, particularly that related to molecule-light interactions, will provide Quantemol with new expansion opportunities, for example, into lighting modelling. Quantemol is currently expanding and would like to make new hires in plasma science area. Quantemol uses the codes for consultancy projects which cover a variety of areas, to populate the newly released QDB database and for direct sales. At present clients use the Quantemol-N substantially to improve the plasma etching tools but Quantemol hopes to significantly expand the market sectors it is involved in using the newest versions of the codes.

People:

UK-AMOR will train a number of young scientists in software development and high-end computing as well as give high-school and undergraduate students interested in science and computing an opportunity to experience scientific software development. The science generated as part of the project will be disseminated to wider audiences through participation in outreach events

Publications

10 25 50
 
Description Some processes occurring in atoms and molecules occur on very fast time times scales such as attosecond (10(-18) seconds). Computer programs which model attosecond processes in atoms and molecules based on the R-matrix method have been successfully developed. These programs have been used to study
the behaviour of atoms and molecules in ultrafast beams of light.
Exploitation Route Work on the development of R-matrix codes is continuing in several directions. In particular there has been explicitly funded projects to study the time dependent processes in molecules.
Sectors Electronics

 
Description Interactions with project partner Quantemol Ltd has aided the launch of a new product by them
First Year Of Impact 2021
Sector Electronics
Impact Types Economic

 
Description AQuA DIP: Advanced Quantum Approaches to Double Ionisation Processes
Amount £865,857 (GBP)
Funding ID EP/T019530/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 04/2020 
End 10/2024
 
Description PARAMOR- Platform And Resource for Atomic, Molecular and Optical Research
Amount £668,309 (GBP)
Funding ID EP/V05208X/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 06/2021 
End 06/2026
 
Title Atomic partial wave meter by attosecond coincidence metrology 
Description all the raw data for the main figures of our literature "Atomic partial wave meter by attosecond coincidence metrology" 
Type Of Material Database/Collection of data 
Year Produced 2022 
Provided To Others? Yes  
Impact Data led to the publication of one associated paper, with one further paper in production, and a continued collaboration with an experimental group 
URL https://zenodo.org/record/6925094
 
Title Calculated energy and width for resonances in electron_H2 collisions 
Description The energy and width of resonances occurring in electron scattering from H2 have been calculated using the R-matrix method, for bondlengths between 1.1 and 4.0 bohr. This data corresponds to the manuscript Electron scattering from H2 around the H(2l) + H-(1s2) dissociation limit, to be submitted to the Journal of Physics B. 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact None yet 
URL https://ordo.open.ac.uk/articles/dataset/Calculated_energy_and_width_for_resonances_in_electron_H_su...
 
Title Cooper Minimum in PICS and HHG spectra in Ar+ 
Description Data for harmonic generation spectra and photoionisation cross section from neutral and singly ionized argon/ 
Type Of Material Database/Collection of data 
Year Produced 2018 
Provided To Others? Yes  
Impact none yet 
URL https://pure.qub.ac.uk/portal/en/datasets/cooper-minimum-in-pics-and-hhg-spectra-in-ar(df98f631-13ce...
 
Title Data for Resolving Ultra-Fast Spin-Orbit Dynamics in Heavy Many-Electron Atoms 
Description Data associated with the manuscript Resolving "Ultra-Fast Spin-Orbit Dynamics in Heavy Many-Electron Atoms" 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
Impact Proposed Experimental scheme for resolving ultrafast spin-orbit dynamics in autoionisation 
URL https://pure.qub.ac.uk/portal/en/datasets/data-for-resolving-ultrafast-spinorbit-dynamics-in-heavy-m...
 
Title Dataset for "Enhancing spin polarization using ultrafast angular streaking" 
Description This dataset contains result pertaining to a forthcoming paper "Enhancing spin polarization using ultrafast angular streaking" to be published in Physical Review A. Data included are the text files used to generate the figures, as well as python plot scripts. 
Type Of Material Database/Collection of data 
Year Produced 2021 
Provided To Others? Yes  
Impact First demonstration of angular streaking technique to isolate spin-polarised electrons 
URL https://pure.qub.ac.uk/en/datasets/dataset-for-enhancing-spin-polarization-using-ultrafast-angular-s...
 
Title Electron correlation and short-range dynamics in attosecond angular streaking in the Fluorine anion. 
Description This dataset contains results from an article "Electron correlation and short-range dynamics in attosecond angular streaking" to be published in Physical Review A. Data included are the input files needed to run the calculations, and output text files and plot scripts used to generate the figures. In particular the data represent the radial electronic wave function of the Fluorine anion after irradiation by an 800nm laser pulse. These data may then be constructed into angularly resolved spectra using the plot scripts provided. As explained in the associated article, the results demonstrate a negative angular shift in the main photoelectron peak. This indicates that the angular shifts found in attosecond angular streaking experiments may not be attributed directly to the Coulombic interaction with the residual ion, because, in this particular instance, the residual 'ion' is neutral. 
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
Impact Indicates that the angular shifts found in attosecond angular streaking experiments may not be attributed directly to the Coulombic interaction with the residual ion, because, in this particular instance, the residual 'ion' is neutral. 
URL https://pure.qub.ac.uk/en/datasets/electron-correlation-and-shortrange-dynamics-in-attosecond-angula...
 
Title Electron vortices in He and F- 
Description These data are raw wave function data for He and F- interacting with arbitrarily polarised light fields. The data are produced by the R-matrix with time-dependence code. Instructions for post-processing can be found in the README file. 
Type Of Material Database/Collection of data 
Year Produced 2018 
Provided To Others? Yes  
Impact Several papers on electron vortices followed 
URL https://pure.qub.ac.uk/portal/en/datasets/electron-vortices-in-he-and-f(668e9c0f-a1f1-4d48-b982-56b3...
 
Title Extreme-ultraviolet-initiated High-harmonic Generation in Ar+ 
Description Data relevant to paper: Extreme-ultraviolet-initiated High-harmonic Generation in Ar+ published in physical review A (2018) This is the raw RMT data for calculations of the harmonic spectra, generated by Ar+, in both single (IR) and two-colour (XUV + IR) laser fields. The data are contained in a set of directories, named in accordance with their corresponding figures in the article. Each file, in turn, is named consistently with the label for the spectrum appearing in the appropriate figure (e.g., in the legend). The only exception to this pertains to Figure 8(a), for which the individual data files have been named according to the time delay between the XUV and IR pulses. Note that the latter are specified in units of the XUV pulse period. For precise details regarding the choice of pulse parameters, please refer to the main text and figure captions of the article. 
Type Of Material Database/Collection of data 
Year Produced 2018 
Provided To Others? Yes  
Impact None yet 
URL https://pure.qub.ac.uk/portal/en/datasets/extremeultravioletinitiated-highharmonic-generation-in-ar(...
 
Title Integral and differential elastic cross sections for electron scattering from water for 0.1-15 eV 
Description Elastic integral and differential cross sections (DCS) for electron scattering from H2O calculated with the R-matrix method within the fixed-nuclei approximation. Details of the calculations can be found in Evaluation of Recommended Cross Sections for the simulation of Electron Tracks in Water, García-Abenza et al., Atoms, submitted. The models used for the calculations were taken from Gorfinkiel et al. J. Phys. B 35 (2002) 543, doi:10.1088/0953-4075/35/3/309 and Faure et al. J. Phys. 37 (2004) 801, doi:10.1088/0953-4075/37/4/007. All energies are in eV, angles in degrees and cross sections in Angstrom**2. The dcs_*** files contain DCS for the energy indicated by the file name for angles between 0 and 180; the integral_cross_section file contains the integral cross section for the energy range indicated by the zip file. These zip files contain the following: dcs_0-7eV.zip: data DCS between 0.01 and 6.97 eV calculated using the UKRmol suite and POLYDCS from K-matrices dcs_7-15eV.zip: DCS between 7.01 and 15.0 eV calculated using the UKRmol suite and POLYDCS from T-matrices dcs_noborn_0-7eV.zip: data DCS between 0.01 and 6.97 eV calculated using the UKRmol suite and POLYDCS from K-matrices treating the molecule as non-polar dcs_7-15eV.zip: DCS between 7.01 and 15.0 eV calculated using the UKRmol suite and DCS from T-matrices treating the molecule as non-polar. 
Type Of Material Database/Collection of data 
Year Produced 2021 
Provided To Others? Yes  
Impact NA 
URL https://zenodo.org/record/5566537
 
Title Modeling tomographic measurements of photoelectron vortices in counter-rotating circularly polarized laser pulses 
Description This dataset contains result pertaining to a forthcoming paper "Modeling tomographic measurements of photoelectron vortices in counter-rotating circularly polarized laser pulses" to be published in Physical Review A. Data included are the input files, output files, and text files used to generate the figures. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
Impact First full ab-initio theoretical modelling of tomography in electron vortices for general. multielectron systems 
URL https://pure.qub.ac.uk/en/datasets/modeling-tomographic-measurements-of-photoelectron-vortices-in-co...
 
Title Perturbative and non-perturbative photoionization of H2 and H2O using RMT 
Description Data generated with the R-matrix with time (RTM) and UKRMol+ suites for the paper 'Perturbative and non-perturbative photoionization of H2and H2O using the molecular "R-matrix with time" method'. It includes: two-photon ionization cross sections for H2, beta parameter for one-photon ionization of H2, cross sections and beta parameter for one-photon ionization of H2O and yields for strong-field ionization of H2O. Further details can be found in the associated publication and in the README file provided with the data sets. 
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
Impact None yet 
URL https://ordo.open.ac.uk/articles/dataset/Perturbative_and_non-perturbative_photoionization_of_H2_and...
 
Title RMT: R-matrix with time-dependence. Solving the semi-relativistic, time-dependent Schrodinger equation for general, multi-electron atoms and molecules in intense, ultrashort, arbitrarily polarized laser pulses 
Description RMT is a program which solves the time-dependent Schrödinger equation for general, multielectron atoms, ions and molecules interacting with laser light. As such it can be used to model ionization (single-photon, multiphoton and strong-field), recollision (high-harmonic generation, strong-field rescattering) and, more generally, absorption or scattering processes with a full account of the multielectron correlation effects in a time-dependent manner. Calculations can be performed for targets interacting with ultrashort, intense laser pulses of long wavelength and arbitrary polarization. Calculations for atoms can optionally include the Breit-Pauli correction terms for the description of relativistic (in particular, spin-orbit) effects. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
URL https://data.mendeley.com/datasets/3ptyfg2bmx
 
Title Rotational asymmetry in photodetachment from F- in circularly polarised laser fields 
Description These data are raw wave functions for F- following photo detachment by circularly polarised laser fields. The data are produced using the R-matrix with time-dependence code. Information on the datasets and their post processing may be found the the README file and channel data file. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
Impact None yet 
URL https://pure.qub.ac.uk/portal/en/datasets/rotational-asymmetry-in-photodetachment-from-f-in-circular...
 
Title Triple-resolution of spectral phases via semi-relativistic ab-initio RABBITT simulations DATA & WORKFLOW 
Description This dataset contains the necessary atomic structure and input files to use the R-Matrix with Time-dependence code suite (open source and freely available) to replicate the results presented in "Triple-resolution of spectral phases via semi-relativistic ab-initio RABBITT simulations". Additionally, the output photoelectron momentum spectra data output from the RMT simulations are provided, to allow replication of the post-processing and spectral phase extraction processes in the absence of access to a large HPC cluster. Finally, a link is provided to a git repository hosted on gitlab.com where post-processing, spectral phase extraction, and visualisation tools are available to operate on these momentum spectra, and an interactive example is provided via a webhosted (via mybinder) Python Jupyter notebook. 
Type Of Material Database/Collection of data 
Year Produced 2022 
Provided To Others? Yes  
Impact Paper published in Physical Review A (https://journals.aps.org/pra/abstract/10.1103/PhysRevA.108.023112) 
URL https://zenodo.org/record/7148018
 
Title UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method 
Description UKRmol+ is a new implementation of the time-independent UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed Gaussian - B-spline basis functions to represent the continuum and improved configuration and Hamiltonian generation. The code is described, and examples covering electron collisions from a range of targets, positron collisions and photoionization are presented. The codes are freely available as a tarball from Zenodo. 
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
URL https://data.mendeley.com/datasets/k3ny7zcfrb/1
 
Title UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method 
Description UKRmol+ is a new implementation of the time-independent UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed Gaussian - B-spline basis functions to represent the continuum and improved configuration and Hamiltonian generation. The code is described, and examples covering electron collisions from a range of targets, positron collisions and photoionization are presented. The codes are freely available as a tarball from Zenodo. 
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
URL https://data.mendeley.com/datasets/k3ny7zcfrb
 
Title lhutcheson/ATAS_xenon: 
Description Data and scripts for paper entitled: Core-resonance line-shape analysis of atoms undergoing strong-field ionization. Removed redundant scripts. 
Type Of Material Database/Collection of data 
Year Produced 2022 
Provided To Others? Yes  
Impact Data led to the publication of an associated paper, and further collaborative work with an experimental group 
URL https://zenodo.org/record/6683951
 
Title lhutcheson/intensity_averaging: Update 
Description This release removes a bug in the 'full method' for intensity averaging. Also adds functionality for calculating an intensity average using the length form of the dipole expectation value. 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Paper published in J Phys B (https://iopscience.iop.org/article/10.1088/1361-6455/acda6f/meta) and another two using the technique in Phys Rev A (https://journals.aps.org/pra/abstract/10.1103/PhysRevA.108.063105) and J Phys B (https://iopscience.iop.org/article/10.1088/1361-6455/ac9872/meta) 
URL https://zenodo.org/record/7886420
 
Description Development of molecular R-matrix codes 
Organisation Charles University
Country Czech Republic 
Sector Academic/University 
PI Contribution Code development and maintenance
Collaborator Contribution Code development and maintenance
Impact Joint papers, see publications. Code distributed via github and zenodo.
Start Year 2019
 
Description Quantemol 
Organisation Quantemol Ltd
Country United Kingdom 
Sector Private 
PI Contribution Collaboration on research topics
Collaborator Contribution money, computer programs, help
Impact Quantemol product development
 
Title AMOS Gateway 
Description The AMOS Gateway hosts state-of-the-art atomic, molecular, and optical science (AMOS) software suites and provides the community with an easy-to-use platform for calculations involving the static and dynamic properties of multi electron atoms and molecules. The overarching goal is to create a comprehensive cyberinfrastructure for the AMOS community and beyond where practitioners can access a synergistic, full-scope platform for computational AMOS. The aim is to ensure the AMOS Gateway is a useful educational tool for students and researchers. Importantly, use of the AMOS Gateway does not require the user to download and build these codes on their own platform, which is often difficult, especially for non-experts. Codes are available for computing spectra, lifetimes and transition rates between bound states, cross sections for electron scattering, photoionization and solutions of the time-dependent Schrödinger equation in the presence of strong and ultrafast electromagnetic fields. Use of the gateway is free. 
Type Of Technology Webtool/Application 
Year Produced 2022 
Impact Invitation to teach at the Flagship School on 'New Computational Methods for Attosecond Molecular processes' where the Gateway is used to train students in the use of AMO software 
URL https://amosgateway.org/
 
Title Duo with hyperfine structure 
Description bstract An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. The hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole, nuclear spin-orbit, nuclear spin-rotation, and nuclear electric quadrupole interactions. Initial hyperfine-unresolved wave functions are obtained for a given set of potential energy curves and associated couplings by a variation solution of the nuclear-motion Schrödinger equation. Fully hyperfine-resolved parity-conserved rovibronic Hamiltonian matrices for a given final angular momentum, F, are constructed and then diagonalized to give hyperfine-resolved energies and wave functions. Electric transition dipole moment curves can then be used to generate a hyperfine-resolved line list by applying rigorous selection rules. The algorithm is implemented in Duo, which is a general program for calculating spectra of diatomic molecules. 
Type Of Technology Software 
Year Produced 2022 
Open Source License? Yes  
Impact This code allows us to treat diatomic molecules for which hyperfine effects are important: such studies are underway for the VO molecule 
URL https://github.com/ExoMol/Duo
 
Title GBTOlib: a high-performance library for evaluation of molecular integrals 
Description GBTOlib: a high-performance library for evaluation of molecular integrals. This library is used by the UKRmol+ codes but has a general applicability and has been written to allow interfacing with other codes. Capabilities Evaluation of molecular integrals in the basis of atom-centered Gaussian orbitals and center-of-mass centered B-splines and/or Gaussians. The center-of-mass (i.e. continuum) basis can be built from either Gaussians, B-splines or a combination of the two. An arbitrary angular momentum for the continuum basis. Transformation of the atomic integrals into basis of molecular orbitals. Orbital orthogonalization using Gramm-Schmidt and/or Symmetric orthogonalization. Flexible configuration of the library allowing it to be ran on various machines ranging from single-node workstations to massively-parallel HPC architectures. Possibility to configure the library to use quadruple precision arithmetics and achieve higher than double precision of the actual integrals calculated. Input of molecular geometry, Gaussian basis and orbitals via the standard MOLDEN file. 
Type Of Technology Software 
Year Produced 2021 
Open Source License? Yes  
Impact NA 
URL https://zenodo.org/record/5798035
 
Title GBTOlib: a high-performance library for evaluation of molecular integrals 
Description This is the first public release of the GBTOlib library. This library is used by the UKRmol+ codes but has a general applicability and has been written to allow interfacing with other codes. Capabilities Evaluation of molecular integrals in the basis of atom-centered Gaussian orbitals and center-of-mass centered B-splines and/or Gaussians. The center-of-mass (i.e. continuum) basis can be built from either Gaussians, B-splines or a combination of the two. An arbitrary angular momentum for the continuum basis. Transformation of the atomic integrals into basis of molecular orbitals. Orbital orthogonalization using Gramm-Schmidt and/or Symmetric orthogonalization. Flexible configuration of the library allowing it to be ran on various machines ranging from single-node workstations to massively-parallel HPC architectures. Possibility to configure the library to use quadruple precision arithmetics and achieve higher than double precision of the actual integrals calculated. Input of molecular geometry, Gaussian basis and orbitals via the standard MOLDEN file. Notes for version 3.0 The main improvement in this version is the implementation of the MPI (distributed) evaluation of the mixed BTO/GTO integrals and the subsequent sparse integral transformation. In principle this allows to run arbitrarily large calculations using BTOs without an intermediate I/O only by increasing the total number of nodes (total memory) available for the calculation. In practice we have encountered some problems with very large calculations (even though the 32bit limitation of the MPI standard has been taken into account) but we deem those problems to be caused by limitations of the MPI libraries used rather than by GBTOlib itself. Features added in this version: Implemented MPI evaluation of the mixed BTO/GTO integrals. Implemented MPI version of the sparse integral transformation. Renaming of the modules to ensure unique and uniform naming: all GBTOlib modules now carry the _gbl suffix. Optional calculation of exponentially damped dipole matrix elements implemented for all types of atomic integrals; new parameter in namelist process_control scatci_integrals now allows reuse of previously calculated AO/MO using basis_input in namelist process_control to indicate file path; allows sign-consistent calculations Molecular orbitals in the Molden format can now be written even if BTO basis is used (only GTO contribution considered); this is mostly useful in connection with UKRmol+ to write out the Dyson orbitals from calculations including BTOs. Backward compatibility with v1.0 integral files implemented scatci_integrals now exits early if integral file exists Verbosity control for GBTOlib implemented and keyword added to redirect output to terminal Some keywords added to documentation Some improvements to memory allocation Changes to what is/is not printed by default: different verbosity levels (1-4) can now be selected using the 'verbosity' flag in the namelist process_control for scatci_integrals. Change of intent of some variables; avoids compiler warning when compiling with Intel Fortran 2020 Minimal basis test for H2 added Bugs corrected: to prevent memory leak in free_scattering_gbl module accurate memory allocation in routine eval_CGTO_shell_pair_pw_expansion to avoid invalid memory acces to avoid integer overflow (in routine eval_boys) in LP64 mode so evaluation of amplitudes for irreducible representations without orbitals is skipped in integrals_D2h_photoionization_CC_parallel test when 32-bit MPI library is used when writing of a MOLDEN file when equivalent atoms are presentand when the order of the atoms does not match the order of the centers of the GTOs in the basis. 
Type Of Technology Software 
Year Produced 2020 
Open Source License? Yes  
Impact None yet 
URL https://zenodo.org/record/4118421
 
Title QEC 
Description QEC is an expert system for performing electron molecule collision calculations based on the UKRMol+ electron molecule collision code and Molpro Quantum Chemistry code. 
Type Of Technology Software 
Year Produced 2019 
Impact This has been launched as a product by UCL spin out company Quantemol Ltd 
URL http://www.quantemol.com/quantemol-ec/
 
Title RMT: R-matrix with time-dependence 
Description RMT is a program which solves the time-dependent Schrödinger equation for general, multielectron atoms, ions and molecules interacting with laser light. As such it can be used to model ionization (single-photon, multiphoton and strong-field), recollision (high-harmonic generation, strong-field rescattering) and, more generally, absorption or scattering processes with a full account of the multielectron correlation effects in a time-dependent manner. Calculations can be performed for targets interacting with ultrashort, intense laser pulses of long wavelength and arbitrary polarization. Calculations for atoms can optionally include the Breit-Pauli correction terms for the description of relativistic (in particular, spin-orbit) effects. 
Type Of Technology Software 
Year Produced 2024 
Open Source License? Yes  
Impact Many papers and data sets have been produced using calculations from RMT 
URL https://www.sciencedirect.com/science/article/abs/pii/S0010465519303856
 
Title UKRMol+ 
Description An electron molecule collsion code: a comprehensive update to UKRMol+ 
Type Of Technology Software 
Year Produced 2019 
Impact This code is being widely used for new calculations and has been adopted by Quantemol Ltd as the underlying code for their new expert system QEC. 
URL https://doi.org/10.1016/j.cpc.2019.107092
 
Title UKRMol+: UKRMol-out 
Description Outer region programs for the re-engineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum). Also calculates photoionization cross sections. 
Type Of Technology Software 
Year Produced 2021 
Open Source License? Yes  
Impact NA 
URL https://zenodo.org/record/5799134
 
Title UKRMol+: UKRMol-out 
Description Outer region programs for the reengineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum). Also calculates photoionization cross sections. Features of this version: DIPELM now runs the smoothing option as multi-threaded in both ismooth = 1 (new) and ismooth = 2 cases. In addition: Bug corrected in: MPI_RSOLVE that lead to incorrect behaviour when skipping energies or energies were too close to threshold DIPELM that only affected evaluation of oriented dipoles for point groups where the partial wave (l,m)=(0,0)(l,m) = (0,0)(l,m)=(0,0) contributes to the value of the dipole. Other minor bugs also corrected. This version should use GBTOlib 3.0.1. For a complete list of the authors who contributed to this software see https://www.ukamor.com/ and a file in the release tarball (after release 3.1). 
Type Of Technology Software 
Year Produced 2020 
Open Source License? Yes  
Impact None yet 
URL https://zenodo.org/record/4120626
 
Title UKRmol+ suite: ukrmol-in 
Description Inner region programs for the reengineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum). Generates transition moments for the study of photon-induced processes and input for RMT 
Type Of Technology Software 
Year Produced 2020 
Open Source License? Yes  
Impact None yet 
URL https://zenodo.org/record/4120705
 
Title UKRmol-scripts 
Description Perl scripts to automatically run the UKRMol+ codes for both inner (UKRMol-in) and outer (UKRMol-out) regions which use the R-matrix method to calculate fixed-nuclei electron- and positron-scattering and photoionization for polyatomic molecules. Using a number of parameters that describe both physical models and machine-dependent settings, the scripts produce all necessary input files and run all codes for electronic structure and scattering calculations as well as gather the more frequently required outputs. The scripts provide a simple way to run such calculations for many molecular geometries concurrently and collect the resulting data for easier post-processing and visualization. Several examples of various types of calculations are provided.  Usage of the scripts for various type of systems with a description of most parameters used for setting up calculations was summarized in the paperK. Houfek, J. Benda,  Z. Mašín, A. Harvey, T. Meltze, V. Graves, J.D. Gorfinkiel: Comput. Phys. Comm. 298 (2024) 109113. DOI: https://doi.org/10.1016/j.cpc.2024.109113If the scripts are used to calculate the published results, please cite Zenodo archive and this paper.  The scripts should be used with releases 3.2 of UKRMol+: UKRmol-in and UKRMol+: UKRmol-out. 
Type Of Technology Software 
Year Produced 2023 
Open Source License? Yes  
Impact More than 100 downloads in less than 1 year 
URL https://zenodo.org/doi/10.5281/zenodo.7851855
 
Description Attochem conference 2020 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact International conference on Attosecond dynamics in atoms and molecules. Dr. Andrew Brown gave a talk entitled "The RMT project" during which he reported on recent results obtained and tools developed under the auspices of the UK-AMOR consortium. The major impact was the arrangement of several new collaborative studies with audience members.
Year(s) Of Engagement Activity 2020
URL https://atom.ubbcluj.ro/attochem/#attochem-registration
 
Description Contributed Talk at Quantum Battles in Attoscience conference at University College London, June 2023 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact PhD student, Lynda Hutcheson gave a contributed talk entitled "Resonance Analysis of Strong Field Ionisation" at the Quantum Battles in Attoscience conference at University College London. As well as the ~60 attendees at the conference, the youtube video has been viewed more than 100 times.
Year(s) Of Engagement Activity 2023
URL https://youtu.be/8drdmfrN9uA?si=eT6UJZt5VpVBlrYn&t=23
 
Description Cross sections for electron collisions with molecules leading to excitation and dissociation 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Colleagues from the plamsa physics community learned about the latest developments in the calculation of data needed for modelling plasma processes
Year(s) Of Engagement Activity 2017
 
Description Industry sponsored workshop for code users 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact 32 researchers attended a two day workshop at UCL. The workshop was co-sponsored and organised by Quantemol Ltd. an industrial partner. The workshop was divided into several hands-on sessions where the computer codes developed as part of the grant were demonstrated. One session was devoted to training in version control software tools provided by a representative from the ARCHER supercomputing service. One session was used to discuss the scientific impact of the work.
Year(s) Of Engagement Activity 2019
URL https://rmadam2019.wordpress.com/home/programme/
 
Description International workshop on atomic and molecular physics software 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Workshop entitled, "A Science Gateway for Atomic and Molecular Physics" to explore mechanisms to collectively make codes available and easier to use by the partners as well as others in the community. The workshop involved describing the science and the computational details of our codes to a larger community with the goal of making them available and useful to others and to also invite people who have similar interests to consider more direct participation in the project. It involved demonstrations on the use of softare, in particular the UKRmol+ suite.
Year(s) Of Engagement Activity 2019
URL https://ampgateway.org/media/documents/AMP-Gateway-Workshop-Dec2019-at-NIST.pdf
 
Description Invited Talk at Quantum Battles in Attoscience at University College London, June 2023 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Hugo van der Hart delivered an Invited talk entitled "Ultra-fast atomic dynamics using R-matrix with time dependence" at the Quantum Battles in Attoscience conference at University College London. As well as the ~60 attendees, the youtube video of the talk has been viewed nearly 200 times.
Year(s) Of Engagement Activity 2023
URL https://youtu.be/Sw-wU1gd84M?si=AB4qS2KmpphAZtDq&t=12191
 
Description Poster Presentation at the ARCHER celebration of Science Event, Edinburgh 2024 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact PhD student Sean Marshallsay presented a poster entitled "Unravelling Attosecond Dynamics With RMT: A General Approach To Ultrafast Atomic Simulations" to the ARCHER2 "celebration of science event" in Edinburgh in March 2024. Collaborator Dr. Martin Plummer (STFC) also presented a poster entitled "Multi-Layered MPI parallelisation for the R-matrix with time-dependence code".
Year(s) Of Engagement Activity 2024
URL https://www.archer2.ac.uk/community/events/celebration-of-science-2024
 
Description Presentation at ICPEAC conference in Ottawa 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Lynda Hutcheson (PhD student at Queen's University Belfast) gave an invited talk at the International Conference on Photonic, Electronic and Atomic Collisions in Ottawa, Canada on July 26th, 2023. The talk was entitled Core-resonance line-shape analysis of atoms undergoing strong-field ionization.
Year(s) Of Engagement Activity 2023
URL https://icpeac2023.ca/program/special_reports/
 
Description Quantum Battles International Conference 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact In July 2020 we organised and hosted an online conference entitled "Quantum Battles in Attoscience", exploring areas of conflict in attosecond physics. The format of the conference (originally planned as an in person event) represents a new approach to academic debate, as outlined in the resulting article in Physics World (https://doi.org/10.1088/2058-7058/33/10/21) in that (briefly)
1. The main sessions of the conference were not straightforward presentations, but "battles"- a structured debate and discussion between 4-6 researchers about a topic of controversy.
2. The participants in these debates were early career researchers, not established leaders.

Subsequently, the battles have been written up as journal articles to be published in a special edition of the European Physical Journal D, along with contributed papers from conference delegates.

More than 300 participants from 30 countries engaged with the conference over the three days it took place, and still more have viewed the conference talks and battles online since.
Year(s) Of Engagement Activity 2020
URL http://quantumbattles.com
 
Description Seminar at Max Planck Institute for Nuclear Physics, Heidelberg 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact PhD student Lynda Hutcheson gave a seminar at the Max Planck Institute for Nuclear Physics in Heidelberg entitled "Bridging the gap between Computational AMO Physics and Attoscience Experiment".

This presentation formed the basis for an ongoing collaborative (theory + experiment) project which has produced two papers so far.
Year(s) Of Engagement Activity 2022
 
Description Special Report at the 7th International Symposium on Intense Field, Short Wavelength Atomic and Molecular Processes, Québéc, Canada 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact PhD student Lynda Hutcheson gave a special report entitled "Core-resonance line-shape analysis of atoms undergoing strong-field ionization" to the 7th International Symposium on Intense Field, Short Wavelength Atomic and Molecular Processes, in Québéc, Canada in July 2023.
Year(s) Of Engagement Activity 2023
URL https://www.iswamp2023.ca/program/detailed-program/
 
Description Talk at a conference 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Invited talk at the International Conference on Atomic and Molecular Data and Their Applications
Year(s) Of Engagement Activity 2022
 
Description Talk at an online seminar series 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Talk on Electron-induced dissociative excitation in H2O+, electron attachment to a proton in water by interatomic Coulombic electron capture, and positron scattering from pyrazine as part of the International Online Plasma Seminar (IOPS)
Year(s) Of Engagement Activity 2022
 
Description Theory and hands-on sessions for postgraduate students and Research Fellows at CECAM Flagship School 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The school is directed to advanced PhD students and post-doctoral researchers in atomic and molecular physics, theoretical chemistry and applied mathematics, with an interest in developing new software for coherent control of electronic dynamics in systems of chemical interest
Year(s) Of Engagement Activity 2023
URL https://www.cecam.org/workshop-details/closed-costzcam-new-computational-methods-for-attosecond-mole...
 
Description Using the R-matrix method to study strong-field molecular processes 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Final meeting of the Attosecond Chemistry COST Network that gathered theoretician and experimentalists from research institutions as well as industrail participatns (e.g. from Simune).
Year(s) Of Engagement Activity 2024