Support for the UK Car-Parrinello Consortium
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
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 research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek 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.
Organisations
People |
ORCID iD |
Chris-Kriton Skylaris (Principal Investigator) |
Publications
Fox SJ
(2013)
Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.
in The journal of physical chemistry. B
Fox SJ
(2011)
Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules.
in The Journal of chemical physics
Hine N
(2011)
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
in Physical Review B
Hine N
(2009)
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
in Computer Physics Communications
Lever G
(2014)
Large-Scale Density Functional Theory Transition State Searching in Enzymes.
in The journal of physical chemistry letters
Prentice JCA
(2020)
The ONETEP linear-scaling density functional theory program.
in The Journal of chemical physics
Ruiz-Serrano Á
(2013)
A variational method for density functional theory calculations on metallic systems with thousands of atoms.
in The Journal of chemical physics
Ruiz-Serrano Á
(2012)
Pulay forces from localized orbitals optimized in situ using a psinc basis set.
in The Journal of chemical physics
Ruiz-Serrano Á
(2013)
Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations.
in The Journal of chemical physics
Zonias N
(2010)
Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods.
in Journal of physics. Condensed matter : an Institute of Physics journal
Description | Boehringer Ingelheim Pharma GmbH & Co. |
Amount | £96,000 (GBP) |
Funding ID | BB/I015922/1 |
Organisation | Biotechnology and Biological Sciences Research Council (BBSRC) |
Sector | Public |
Country | United Kingdom |
Start | 10/2011 |
End | 09/2015 |
Description | Boehringer Ingelheim Pharma GmbH & Co. |
Amount | £96,000 (GBP) |
Funding ID | BB/I015922/1 |
Organisation | Biotechnology and Biological Sciences Research Council (BBSRC) |
Sector | Public |
Country | United Kingdom |
Start | 10/2011 |
End | 09/2015 |
Description | Johnson Matthey |
Amount | £75,000 (GBP) |
Funding ID | 11220192 (EPSRC Industrial CASE) |
Organisation | Johnson Matthey |
Sector | Private |
Country | United Kingdom |
Start | 10/2011 |
End | 03/2015 |