Strong correlation meets materials modelling:DMFT and GW in Castep
Lead Research Organisation:
Durham University
Department Name: Physics
Abstract
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Organisations
People |
ORCID iD |
| Stewart Clark (Principal Investigator) |
Publications
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
(2015)
The effects of screening length in the non-local screened-exchange functional.
in Journal of physics. Condensed matter : an Institute of Physics journal
Clark SJ
(2017)
Self-interaction free local exchange potentials applied to metallic systems.
in Journal of physics. Condensed matter : an Institute of Physics journal
Plekhanov E
(2018)
Many-body renormalization of forces in f -electron materials
in Physical Review B
Pozina G
(2015)
Super-radiant mode in InAs-monolayer-based Bragg structures.
in Scientific reports
Guo Y
(2019)
Band Offset Models of Three-Dimensionally Bonded Semiconductors and Insulators
in The Journal of Physical Chemistry C
| Description | The work involved adding new functionality to the Castep software (see www.castep.org) that I am a co-author and developer of. This will enable others to perform research using the new functionality. |
| Exploitation Route | Use of software |
| Sectors | Aerospace, Defence and Marine,Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Description | To understand materials, particularly those used in technological devices, knowledge of the nature of such materials at the atomic level is required. For that the electronic structure must be solved which involves complicated calculations of quantum mechanics. For this we use computational methods; this requires the development of software to aid scientists in a diverse range of fields of research obtain such detailed insight of the materials they are developing. I am co-author and developer of the Castep software (www.castep.org) which we distribute to scientists in both academia and industry to perform their research. In the current work new functionality was added (so called GW/DMFT) giving much more accurate predictions of the properties of "correlated electron" systems which are finding new and diverse uses in future technological devices. |
| First Year Of Impact | 2001 |
| Sector | Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| Description | EPSRC |
| Amount | £36,073 (GBP) |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 06/2015 |
| End | 06/2018 |
| Title | Castep |
| Description | Electronic structure code |
| Type Of Technology | Software |
| Year Produced | 2011 |
| Impact | Commercial |
| URL | http://www.castep.org |