Support for the UK Car-Parrinello Consortium
Lead Research Organisation:
Durham University
Department Name: Physics
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 |
Stewart Clark (Principal Investigator) |
Publications
Geatches D
(2012)
DFT+U investigation of the catalytic properties of ferruginous clay
in American Mineralogist
Clark S
(2009)
Energy levels of oxygen vacancies in BiFeO3 by screened exchange
in Applied Physics Letters
Liu D
(2010)
Oxygen vacancy levels and electron transport in Al2O3
in Applied Physics Letters
Geatches D
(2012)
Iron reduction in nontronite-type clay minerals: Modelling a complex system
in Geochimica et Cosmochimica Acta
Grégoire B
(2016)
Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals
in Geochimica et Cosmochimica Acta
Tuxworth AJ
(2013)
Structural characterization and physical properties of the new transition metal oxyselenide La2O2ZnSe2.
in Inorganic chemistry
GOPAL KHAN G
(2012)
ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF Si 3 P 4 AND Ge 3 P 4 : AN AB INITIO STUDY
in International Journal of Modern Physics B
Apperley D
(2012)
Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum
in Journal of Molecular Structure
Milman V
(2010)
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
in Journal of Molecular Structure: THEOCHEM
Milman V
(2009)
Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study.
in Journal of physics. Condensed matter : an Institute of Physics journal
Description | Advances in electronic structure, and scientific software. |
Exploitation Route | Academic and industrial. Use of scientific software. |
Sectors | Chemicals,Electronics,Energy |
Description | Academic and industrial. Scientific software. |
First Year Of Impact | 2001 |
Sector | Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
Impact Types | Economic |
Description | EPSRC |
Amount | £163,328 (GBP) |
Funding ID | EP/I029907/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 10/2011 |
End | 10/2013 |
Title | Castep |
Description | Electronic structure code |
Type Of Technology | Software |
Year Produced | 2011 |
Impact | Commercial |
URL | http://www.castep.org |