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
Hintschich SI
(2008)
The complex excited-state behavior of a polyspirobifluorene derivative: the role of spiroconjugation and mixed charge transfer character on excited-state stabilization and radiative lifetime.
in The journal of physical chemistry. B
Palai R
(2008)
ß phase and ? - ß metal-insulator transition in multiferroic Bi Fe O 3
in Physical Review B
Xiong K
(2008)
Electronic defects in LaAlO3
in Microelectronic Engineering
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
Clark S
(2009)
Energy levels of oxygen vacancies in BiFeO3 by screened exchange
in Applied Physics Letters
Gremaud R
(2009)
Evidence for hydrogen transport in deuterated LiBH 4 from low-temperature Raman-scattering measurements and first-principles calculations
in Physical Review B
Liu D
(2010)
Oxygen vacancy levels and electron transport in Al2O3
in Applied Physics Letters
Geatches DL
(2010)
Role of clay minerals in oil-forming reactions.
in The journal of physical chemistry. A
Tan O
(2010)
Understanding the optical spectroscopy of amphiphilic molecular rectifiers: a density functional approach.
in The Journal of chemical physics
Clark S
(2010)
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
in Physical Review B
Clark S
(2010)
Screened exchange density functional applied to solids
in Physical Review B
Milman V
(2010)
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
in Journal of Molecular Structure: THEOCHEM
Clark S
(2010)
Calculation of infrared and Raman vibration modes of magnesite at high pressure by density-functional perturbation theory and comparison with experiments
in Physics and Chemistry of Minerals
Lin L
(2011)
Shifting Schottky barrier heights with ultra-thin dielectric layers
in Microelectronic Engineering
Geatches DL
(2011)
Ab initio transition state searching in complex systems: fatty acid decarboxylation in minerals.
in The journal of physical chemistry. A
Clark S
(2011)
On the identification of the oxygen vacancy in HfO2
in Microelectronic Engineering
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
Geatches D
(2012)
Monomer Adsorption on Kaolinite: Modeling the Essential Ingredients
in The Journal of Physical Chemistry C
Geatches D
(2012)
Iron reduction in nontronite-type clay minerals: Modelling a complex system
in Geochimica et Cosmochimica Acta
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
Geatches D
(2012)
DFT+U investigation of the catalytic properties of ferruginous clay
in American Mineralogist
Tulip PR
(2012)
The high-pressure electronic structure of the [Ni(ptdt)2] organic molecular conductor.
in The Journal of chemical physics
Whale T
(2012)
DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV
in Journal of Raman Spectroscopy
Hunt MR
(2012)
Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes.
in Physical review letters
Robertson J
(2012)
Advances in understanding of transparent conducting oxides
in Thin Solid Films
| 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 | 09/2011 |
| End | 10/2013 |
| Title | Castep |
| Description | Electronic structure code |
| Type Of Technology | Software |
| Year Produced | 2011 |
| Impact | Commercial |
| URL | http://www.castep.org |