Support for the UKCP Consortium

Lead Research Organisation: University of Cambridge
Department Name: Materials Science & Metallurgy


Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.

The preferred mechanism for providing computational resources on HECToR is via HPC Consortia, and UKCP is onesuch, containing 19 different nodes. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of HECToR resources and also the support of a named PDRA. The PDRA will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.

The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future. Some very applied parts of the proposal will study superalloys for use in engine turbine blades, or the properties of glasses used for storing nuclear waste materials. Other parts of the proposal will study the structure of materials with high accuracy, including subtle effects like dispersion forces and quantum nuclear effects, which may lead to better materials in the future. Other projects focus on a better understanding of existing materials, such as the interaction of proteins and DNA, or the operation of ligand-gated ion channels in cells.

As part of this proposal, the researchers will have to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.

The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.
Description The UKCP (UK Car-­Parrinello) consortium specializes in the first principles simulation of materials, especially the development of new algorithms and codes. The original Car-­- Parrinello paper of 1986 revolutionized the computational efficiency with which such calculations could be performed, and since then further significant improvements have been made, many by members of UKCP. The consortium has been a key part of many major code development projects, including CASTEP, ONETEP and CONQUEST. It is a broad consortium, bringing together research groups in Chemistry, Materials and Physics departments that use a common theoretical / computational toolset (i.e. DFT for the first principles simulation of materials) with a diverse range of applications. The networking aspect of the consortium enhances the interdisciplinary nature of many of the projects undertaken by members of UKCP. There are currently 211 active members of UKCP. The membership is divided up into 20 sub-­groups, each with its own leader. The principal investigator at Cambridge has been Bristowe (materials science) with the following co-investigators: Payne and Needs (physics), Sprik (chemistry), Csanyi (engineering) and Pickard (materials). This team has produced over 90 publications during the lifetime of the award. The following describes some recent highlights:

Bristowe: In a series of combined computational­-experimental studies on hybrid perovskites, Bristowe's group has gained considerable insight into the structure/property relationship of these materials particularly in regard to chemical composition, phase stability, mechanical strength and electronic structure all of which are important for solar cell applications. Notably the calculations have aided discovery of the first Pb-­-free hybrid double perovskite, which has provided a new and viable route towards an environmentally benign solar cell material. See Mater. Horiz. 3, 328-­-332 (2016) DOI: 10.1039/C6MH00053C.

Pickard and Needs have used CASTEP to predict new xenon oxides, which have been experimentally verified, in "Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure" Nature Chemistry, 8, 784-­-790 2016 DOI: 10.1038/nchem.2528 which was picked up by various news feeds including­-06-­-xenon-­-oxides-­-clues-­-paradox.html . Using the successful AIRSS approach developed by Pickard, they also participated in the sixth blind test of organic crystal structure prediction methods, as one of 25 teams from academia and industry. The work was published in Acta. Crys. A 72, 439-­- 459 (2016) and picked up by various news feeds including Nature (­-predicts-­-slew-­-of-­-fiendish-­-crystal-­-structures-­-1.18716 )

Pickard and Needs have also used CASTEP as part of an international collaboration to study high-­ temperature superconductivity in the newly discovered H3S compounds "Quantum hydrogen-­-bond symmetrization in the superconducting hydrogen sulfide system" Nature 532, 81-­-84 (2016) DOI: 10.1038/nature17175

Sprik: achieved a world-­-first by computing the static dielectric constant of DFT liquid water in the PBE approximation. The problem that has frustrated this calculation is the excessively long trajectories required to converge the polarization fluctuations from which the dielectric constant is obtained. This problem was overcome by eliminating the long-­-range component of the fluctuations responsible for the slow relaxation. The long-­-range component was cancelled by combining simulations under two different electrostatic boundary conditions: Constant macroscopic electric field and constant dielectric displacement. This was published as "Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water" Chao Zhang, Jürg Hutter and Michiel Sprik, J. Phys. Chem. Lett. 2016, 7, 2696-2701 (DOI: 10.1021/acs.jpclett.6b01127)

Csanyi continued collaboration with Noam Bernstein (Naval Research Lab, Washington DC), resulting in paper on improved free energy calculation method inJournal of Chemical Physics 144, 164109 (2016); doi: and on " Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression." J. Chem. Theory Comput. 12 (10), pp 5100-5110 (2016) DOI: 10.1021/acs.jctc.6b00553
Exploitation Route Our research findings have been of value to many collaborating industries (e.g. Rolls-Royce, BP, Shell) and our software developments, particularly in CASTEP, have been used by academics worldwide in their simulations of a wide range of materials and their properties.
Sectors Aerospace, Defence and Marine,Chemicals,Energy,Transport

Description Bristowe's work on phase stability in Ni-based superalloys has formed part of a project with Rolls-Royce on understanding the nucleation and growth of precipitates in these materials. It has been of interest to this aerospace company in their design of new alloys for extreme conditions. Rolls-­-Royce have contributed to a studentship for this project. He has also collaborated with the multinational glass manufacturing company Pilkington to understand the origin and effects of inter-diffusion at interfaces in optical thin-­-film coatings. The investigation has been predicting the diffusion mechanisms, the influence of alloying and the result on interfacial strength and has been of interest to the company in their design of solar control windows. Further fundamental work on optical materials has focussed on hybrid perovskites for new solar cell applications. These studies have stimulated additional research both academic and non-academic worldwide. Csanyi has been working with Shell on creating new force fields for hydrocarbons. Shell provides funding for an overseas PhD student. Csanyi has also started a new project with BP on the phase diagram and properties of the water/methane/methanol system as a partnership between BP and the EPSRC-­-CDT on materials modelling, and has contributed a studentship and funding to the project. This grant was part of a large consortium containing 19 different nodes (university departments) led by Prof. Matt Probert at the University of York. Please see the overview and impact summary of EPSRC Grant EP/K013564/1.
First Year Of Impact 2017
Sector Aerospace, Defence and Marine,Chemicals,Energy,Transport
Impact Types Economic

Description E-Infrastructure Leadership Council
Geographic Reach National 
Policy Influence Type Participation in a guidance/advisory committee
Impact I believe that I have done much to make Government and Research Funders recognise that development of high quality software is an intellectual pursuit of itself (rather than only the application of this software to a scientific problem)..
Description : Support for the UKCP consortium
Amount £58,027 (GBP)
Funding ID EP/P022596/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 03/2017 
End 03/2021
Description Postdoctoral fellowship for research abroad (personal, awarded to the fellow)
Amount € 120,000 (EUR)
Organisation German Research Foundation 
Sector Charity/Non Profit
Country Germany
Start 09/2014 
End 10/2017
Title Research data supporting "Controlling Ag diffusion in ZnO by donor doping: a first principles study" 
Description The data and lattice structures used to calculate the formation energies and diffusion barriers are available in this dataset. The transition state structures used for charge density analysis are also provided. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Title Research data supporting "Extracting Crystal Chemistry from Amorphous Carbon Structures" 
Description Original data regarding structures and properties of the carbon allotropes discussed in the associated publication. Furthermore, the potential files for the underlying Gaussian approximation potential (GAP) model are provided. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Title Research data supporting "Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach" 
Description Raw and processed PDF, XRD, electrochemistry, ssNMR data and CIF files along with corresponding metadata for all measurements published in the paper "Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory and Solid-State NMR Approach." Specifically, we provide PDF data as .hdf5 or .tif (raw unprocessed) and .csv (integrated and extracted) files, XRD data as .tif (raw unprocessed) and .csv (integrated and extracted) files, electrochemistry data as .csv (plain text) files, and unprocessed NMR data in the IUPAC standard JCAMP-DX format, processed data available as .csv. We refer the reader to the aforementioned paper for further details. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Title Research data supporting "Machine learning based interatomic potential for amorphous carbon" 
Description Raw data relevant to the GAP interatomic potential model described in the publication, including output of molecular-dynamics trajectories, DFT reference data, and input files for GAP fitting. Due to the large file sizes, datasets from DFT-based molecular-dynamics simulations ("..._cp2k.tar.gz") and from GAP-based surface simulations ("..._surfaces.tar.gz") are provided as separate archives. The other data, including the GAP fitting input, are included in the main data file. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Title Research data supporting "Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs" 
Description Data for "Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs" 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Title Research data supporting "Using forces to accelerate first-principles anharmonic vibrational calculations" 
Description This dataset contains data used for testing a new and efficient approach for describing strongly anharmonic systems using a VSCF method. The new method uses calculated force data to improve the mapping of the Born-Oppenheimer surface, an integral part of the problem. This is compared to the previous version of the VSCF method, which did not make use of forces. The systems tested are molecular hydrogen, three phases of solid high pressure hydrogen, and the bcc phases of lithium and zirconium. The dataset consists of significant numbers of density functional theory calculations, performed using CASTEP 8.0, and then the analyses of these results to obtain the anharmonic vibrational energy and wavefunction for each test case for each method. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Description CP2K code 
Organisation University of Zurich
Country Switzerland 
Sector Academic/University 
PI Contribution Testing and application of finite electric field methods in CP2K code
Collaborator Contribution CP2K code implementation of finite electric field method
Impact One publication: Computing the Kirkwood g -Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water C Zhang, J Hutter, M Sprik - Journal of Physical Chemistry Letters (2016) 7, 2696 (DOI: 10.1021/acs.jpclett.6b01127)
Start Year 2015
Description UKCP/Biovia (formerly Accelrys) 
Organisation Engineering and Physical Sciences Research Council (EPSRC)
Department UK Car-Parrinello Consortium
Country United Kingdom 
Sector Academic/University 
PI Contribution We develop CASTEP, they sell it.
Collaborator Contribution A subgroup of the UKCP consortium collectively develop CASTEP
Impact lists most of the publications with CASTEP - those outputs generated by EPSRC funded investigators are detailed in the publications section. The work is multicisciplinary. Note that our partnership with Biovia provides CASTEP free to all UK academics.
Title AIRSS 
Description Ab initio Random Structure Searching (AIRSS) is a very simple, yet powerful and highly parallel, approach to structure prediction. The concept was introduced in 2006 and its philosophy more extensively discussed in 2011. Random structures - or more precisely, random "sensible" structures - are generated and then relaxed to nearby local energy minima. Particular success has been found using density functional theory (DFT) for the energies, hence the focus on "ab initio" random structure searching. The sensible random structures are constructed so that they have reasonable densities, and atomic separations. Additionally they may embody crystallographic, chemical or prior experimental/computational knowledge. Beyond these explicit constraints the emphasis is on a broad, uniform, sampling of structure space. AIRSS has been used in a number of landmark studies in structure prediction, from the structure of SiH4 under pressure to providing the theoretical structures which are used to understand dense hydrogen (and anticipating the mixed Phase IV), incommensurate phases in aluminium under terapascal pressures, and ionic phases of ammonia. The approach naturally extends to the prediction clusters/molecules, defects in solids, interfaces and surfaces (interfaces with vacuum). The AIRSS package is tightly integrated with the CASTEP first principles total energy code. However, it is relatively straightforward to modify the scripts to use alternative codes to obtain the core functionality, and examples are provided. The AIRSS package is released under the GPL2 licence. 
Type Of Technology Software 
Year Produced 2017 
Impact It appears that researcher are routinely using AIRSS.