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
Ali N
(2015)
Magnetostructural relationship in the tetrahedral spin-chain oxide CsCoO 2
in Physical Review 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
Clark S
(2011)
On the identification of the oxygen vacancy in HfO2
in Microelectronic Engineering
Clark S
(2009)
Energy levels of oxygen vacancies in BiFeO3 by screened exchange
in Applied Physics Letters
Clark S
(2010)
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
in Physical Review B
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
Clark S
(2010)
Screened exchange density functional applied to solids
in Physical Review B
Clark SJ
(2017)
Self-interaction free local exchange potentials applied to metallic systems.
in Journal of physics. Condensed matter : an Institute of Physics journal
Frawley T
(2017)
Elucidation of the helical spin structure of FeAs
in Physical Review B
Geatches D
(2012)
Iron reduction in nontronite-type clay minerals: Modelling a complex system
in Geochimica et Cosmochimica Acta
Geatches D
(2012)
DFT+U investigation of the catalytic properties of ferruginous clay
in American Mineralogist
Geatches D
(2012)
Monomer Adsorption on Kaolinite: Modeling the Essential Ingredients
in The Journal of Physical Chemistry C
Geatches DL
(2010)
Role of clay minerals in oil-forming reactions.
in The journal of physical chemistry. A
Geatches DL
(2011)
Ab initio transition state searching in complex systems: fatty acid decarboxylation in minerals.
in The journal of physical chemistry. A
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
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
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
Guo Y
(2014)
Calculation of metallic and insulating phases of V2O3 by hybrid density functionals.
in The Journal of chemical physics
Guo Y
(2015)
The effects of screening length in the non-local screened-exchange functional.
in Journal of physics. Condensed matter : an Institute of Physics journal
Gutmann MJ
(2013)
Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5.
in Journal of physics. Condensed matter : an Institute of Physics journal
Hasnip PJ
(2014)
Density functional theory in the solid state.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Hintschich S
(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
Hunt MR
(2012)
Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes.
in Physical review letters
Ivanov K
(2016)
Anharmonic Bloch oscillations of electrons in electrically biased superlattices
in Semiconductors
Lancaster T
(2015)
Transverse field muon-spin rotation signature of the skyrmion-lattice phase in Cu 2 OSeO 3
in Physical Review B
Lancaster T
(2016)
Transverse field muon-spin rotation measurement of the topological anomaly in a thin film of MnSi
in Physical Review B
Lejaeghere K
(2016)
Reproducibility in density functional theory calculations of solids.
in Science (New York, N.Y.)
Lin L
(2011)
Shifting Schottky barrier heights with ultra-thin dielectric layers
in Microelectronic Engineering
Liu D
(2010)
Oxygen vacancy levels and electron transport in Al2O3
in Applied Physics Letters
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
Milman V
(2010)
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
in Journal of Molecular Structure: THEOCHEM
Palai R
(2008)
ß phase and ? - ß metal-insulator transition in multiferroic Bi Fe O 3
in Physical Review B
Pozina G
(2015)
Super-radiant mode in InAs-monolayer-based Bragg structures.
in Scientific reports
Robertson J
(2012)
Advances in understanding of transparent conducting oxides
in Thin Solid Films
Tan O
(2010)
Understanding the optical spectroscopy of amphiphilic molecular rectifiers: a density functional approach.
in The Journal of chemical physics
Thomas I
(2017)
Exchange constants in molecule-based magnets derived from density functional methods
in Physical Review B
Tulip PR
(2012)
The high-pressure electronic structure of the [Ni(ptdt)2] organic molecular conductor.
in The Journal of chemical physics
Tuxworth AJ
(2013)
Structural characterization and physical properties of the new transition metal oxyselenide La2O2ZnSe2.
in Inorganic chemistry
Whale T
(2012)
DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV
in Journal of Raman Spectroscopy
Williams RC
(2016)
Muon-spin relaxation study of the double perovskite insulators Sr2 BOsO6 (B = Fe, Y, ln).
in Journal of physics. Condensed matter : an Institute of Physics journal
Xiong K
(2008)
Electronic defects in LaAlO3
in Microelectronic Engineering
| 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 |