Support for the UK Car-Parrinello Consortium
Lead Research Organisation:
Science and Technology Facilities Council
Department Name: Computational Science & Engineering
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.
People |
ORCID iD |
Keith Refson (Principal Investigator) |
Publications
Abdulla M
(2015)
A first-principles study of the vibrational properties of crystalline tetracene under pressure.
in Journal of physics. Condensed matter : an Institute of Physics journal
Aeberhard PC
(2013)
Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH4.
in Physical chemistry chemical physics : PCCP
Aeberhard PC
(2012)
Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.
in Physical review letters
Baldi G
(2013)
Emergence of crystal-like atomic dynamics in glasses at the nanometer scale.
in Physical review letters
Bosak A
(2012)
New insights into the lattice dynamics of a -quartz
in Zeitschrift für Kristallographie
Chumakov AI
(2014)
Role of disorder in the thermodynamics and atomic dynamics of glasses.
in Physical review letters
Fahlquist H
(2016)
Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H5], BaH2Mg5[Co(-I)H4]2, and RbH2Mg5[Co(-I)H4 Ni(0)H4] via Easily Polarizable Hydride Ligands.
in Inorganic chemistry
Fernandez-Alonso F
(2013)
Hydrogen Bonding in the Organic Ferroelectric Croconic Acid: Insights from Experiment and First-Principles Modelling
in Journal of the Physical Society of Japan
Friedrich A
(2010)
Vibrational properties of Re 3 N from experiment and theory
in Physical Review B
Gremaud R
(2013)
Origin of the large anharmonicity in the phonon modes of LiBH4
in Chemical Physics
Description | Castep: Advanced spectroscopies using high-performance computing |
Amount | £192,573 (GBP) |
Funding ID | EP/I030107/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 12/2011 |
End | 11/2013 |