Castep: Advanced spectroscopies using high-performance computing
Lead Research Organisation:
Science and Technology Facilities Council
Department Name: Computational Science & Engineering
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
People |
ORCID iD |
| Keith Refson (Principal Investigator) |
Publications
Binck J
(2020)
Phase stabilities of MgCO 3 and MgCO 3 -II studied by Raman spectroscopy, x-ray diffraction, and density functional theory calculations
in Physical Review Materials
Fernandez-Alonso F
(2013)
Hydrogen Bonding in the Organic Ferroelectric Croconic Acid: Insights from Experiment and First-Principles Modelling
in Journal of the Physical Society of Japan
Hage FS
(2018)
Nanoscale momentum-resolved vibrational spectroscopy.
in Science advances
He M
(2017)
Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi2 O5
in Journal of Alloys and Compounds
Mukhopadhyay S
(2013)
Ferroelectric behaviour in solid croconic acid using neutron scattering and first-principles density functional theory
in Chemical Physics
Nguyen-Thanh T
(2016)
Lattice dynamics and elasticity of SrCO 3
in Journal of Applied Crystallography
Nicholls R
(2019)
Theory of momentum-resolved phonon spectroscopy in the electron microscope
in Physical Review B
Plekhanov E
(2018)
Many-body renormalization of forces in f -electron materials
in Physical Review B
Ruiz-Fuertes J
(2015)
Ferroelectric soft mode of polar ZnTiO 3 investigated by Raman spectroscopy at high pressure
in Physical Review B
| Description | The efficient calculation of Raman spectra has been deployed in the commercial release of CASTEP 17.2 and subsequently by Biovia, and used by Biovia's commercial customers in several projects. Because of commercial confidentiality, details of exact usage are not available, but commercial CASTEP is used by companies including Johnson Matthey, Sony, Solvay, PG Corp., AWE, Pfizer, Astra Zeneca, and Toyota. CASTEP's optical spectroscopy has generated interest in collaborations by a major pharmaceutical company, who are willing to fund a project in the area of pharmaceutical materials science, with the aim of deploying advanced computational spectroscopy modelling to understand the behaviour of hydrate crystals. |
| Sector | Aerospace, Defence and Marine,Chemicals,Energy,Pharmaceuticals and Medical Biotechnology,Transport |
| Impact Types | Economic |
| Title | Enhancement and optimization of the generation of Raman spectra within the CASTEP materials modelling code |
| Description | CASTEP is a very well-established scientific simulation code for modelling of materials based on density-functional theory. One of its capabilities is the ability to predict Raman spectra of materials. The outcome of this grant is a large optimization of computer time for the generation of Raman spectra, up to 3-fold in the case of degenerate modes. |
| Type Of Technology | Software |
| Year Produced | 2012 |
| Impact | This will impact many studies by the UK modelling community, saving CPU cycles and therefore money on the ARCHER national HPC service, and moving some calculations which were not previously possible into the realm of feasibility. |
| URL | http://www.castep.org |