Modelling of Advanced Functional Materials using Terascale Computing
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
Abstract
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Organisations
People |
ORCID iD |
| Nicholas Harrison (Principal Investigator) |
Publications
Ahmad E
(2013)
The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst
in Journal of Materials Chemistry A
Ahmad EA
(2012)
Comment on "2D atomic mapping of oxidation states in transition metal oxides by scanning transmission electron microscopy and electron energy-loss spectroscopy".
in Physical review letters
Bernasconi L
(2012)
Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory
in Journal of Physics: Conference Series
Bush I
(2011)
Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
in Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Huesges Z
(2013)
Characterising MgF2 surfaces with CO adsorption calculations
in Surface Science
Jong U
(2018)
Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites
in Journal of Materials Chemistry A
Korotana R
(2013)
A hybrid-exchange density functional study of Ca-doped LaMnO3
in Journal of Applied Physics
Liborio L
(2012)
Atomic structure of the (001) surface of CuGaSe2
in Surface Science
Liborio L
(2011)
Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2
in Journal of Applied Physics
Martinez-Casado R
(2011)
Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison.
in Chemical communications (Cambridge, England)
| Description | The efficient implementation, porting and distribution of the CRYSTAL software for the HPCx and ARCHER massively parallel computers. Two discoveries that have application in efficient information processing through spintronics. The discovery of vacancy migration mechanisms in graphene and its use to generate a high temperature semiconducting magnetic phase. The discovery of high temperature antiferromagnetism in a molecular semiconductor thin film. The development of a new model of grain boundary diffusion in ceramic films that will be applied to the modelling of corrosion. A detailed understanding of the decomposition of solar cell materials - perovskite MA-halides - in queues environments A model of the BiVO heterojunction. |
| Exploitation Route | The advances in first principles software will be used in 1000+ commercial and academic research groups world wide in projects involving chemistry, physics, materials and earth sciences and biology. The discoveries of organic, semiconductors with ordered magnetic states at room temperature are fundamental advances that may find application in future systems for digital information storage and processing. |
| Sectors | Chemicals Education Electronics Energy |
| URL | http://www.crystal.unito.it |
| Description | Developments of the CRYSTAL software for computing excited states using TD-DFT theory and for the efficient use of massively parallel computers have been incorporated into the CRYSTAL-17 package and released to a world wide community of users. |
| First Year Of Impact | 2018 |
| Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment |
| Impact Types | Economic |