A unified framework for quantum chemistry beyond the Born-Oppenheimer approximation
Lead Research Organisation:
Cardiff University
Department Name: Chemistry
Abstract
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Organisations
People |
ORCID iD |
| Peter Knowles (Principal Investigator) |
Publications
Dresselhaus T
(2020)
Coupling electrons and vibrations in molecular quantum chemistry.
in The Journal of chemical physics
Mordovina U
(2020)
Polaritonic coupled-cluster theory
in Physical Review Research
Sibaev M
(2020)
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing.
in The Journal of chemical physics
Vidal M
(2022)
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity
in The Journal of Chemical Physics
Werner HJ
(2020)
The Molpro quantum chemistry package.
in The Journal of chemical physics
| Description | The research programme has led to the discovery and characterisation of a new and effective way of describing through computation the quantum dynamics of molecules when there is strong coupling between the motions of electrons and nuclei, or between electrons and light. |
| Exploitation Route | Application of the methodology to predict the outcomes of photo excitation of molecular matter, and to the understanding and control of electron-transfer and similar processes. |
| Sectors | Chemicals,Energy |
| Title | Iterative Solver |
| Description | Implements iterative solvers for linear and non-linear problems and distributed arrays for high-performance computing. The solvers are specialised to work with specific data types, but are also templated on the container allowing for easy integration into existing software. |
| Type Of Technology | Software |
| Year Produced | 2022 |
| Open Source License? | Yes |
| Impact | Used in research projects |
| URL | https://github.com/molpro/iterative-solver |
| Title | gci |
| Description | Full configuration interaction for coupled electrons and vibrations |
| Type Of Technology | Software |
| Year Produced | 2020 |
| Open Source License? | Yes |
| Impact | Used in research project |
| URL | https://github.com/molpro/gci |
| Title | gmb |
| Description | Implements general many-body theory for fermions and bosons |
| Type Of Technology | Software |
| Year Produced | 2022 |
| Open Source License? | Yes |
| Impact | Used in research project |
| URL | https://github.com/molpro/gmb |
| Title | sjef |
| Description | A library that supports the running of any program asynchronously either locally, directly on a remote machine, or via a batch queueing system. The library has the following features. Management of project bundles. A bundle is a directory that represents one instance of running the target program, and contains all input and output files, plus a registry of properties. The purpose of the project bundle is to keep together everything needed for running and inspecting the job. Launching and monitoring of jobs. Jobs are placed through the definition via configuration files of one or more backends that implement local or remote execution, possibly via a batch queueing system. Communication with remote hosts is via ssh, and users will normally want to arrange that password-free access to the host is established. A cache copy of the project bundle is maintained on the remote host, and synchronization in both directions is carried out as needed. The library can query the status of a job, and by default prevents the re-running of a job that is incomplete, or for which the input is identical to those of an already completed run. Editing and viewing of input and output files. Support for programs that produced marked-up output (e.g. XML or JSON). Maintenance of a recent project list. Support for multiple software packages. The file suffix of the project bundle is interpreted as identifying the target software, and configuration data (backends, recent projects) are stored separately for each suffix. The library is implemented natively in C++ via the sjef::Project class, together with a C binding. There is additionally a free-standing sjef program that implements most of the library functions through command-line options, as well as the pysjef Python bundle that includes in addition support for analysing marked-up output produced in one or more projects. |
| Type Of Technology | Software |
| Year Produced | 2019 |
| Open Source License? | Yes |
| Impact | Available to the community of users of the Molpro quantum chemistry package. |
| URL | https://molpro.gitlab.io/sjef/master/ |