Quantum Monte Carlo made easy
Lead Research Organisation:
UNIVERSITY COLLEGE LONDON
Department Name: Earth Sciences
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.
Organisations
People |
ORCID iD |
| Dario Alfe (Principal Investigator) | |
| Michael Towler (Researcher) |
Publications
Zen A
(2016)
Toward Accurate Adsorption Energetics on Clay Surfaces.
in The journal of physical chemistry. C, Nanomaterials and interfaces
Ambrosetti A
(2014)
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.
in The journal of physical chemistry letters
Gillan MJ
(2016)
Perspective: How good is DFT for water?
in The Journal of chemical physics
Feng Y
(2015)
Nuclear quantum effects on the high pressure melting of dense lithium.
in The Journal of chemical physics
Cox S
(2014)
Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo
in The Journal of Chemical Physics
Santra B
(2013)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
in The Journal of chemical physics
Al-Hamdani Y
(2014)
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
in The Journal of Chemical Physics
Gillan MJ
(2013)
First-principles energetics of water clusters and ice: a many-body analysis.
in The Journal of chemical physics
| Description | Developed a quantum Monte Carlo computer code. |
| Exploitation Route | They will be able to use a better computer code, and perform calculations with fewer computational resources |
| Sectors | Education Electronics Energy Environment Other |
| Description | Improved computer code have made its usage easier, and it has saved significant amount of computer time |
| Sector | Other |
| Impact Types | Cultural |
| Title | PHON - A program to calculate phonons using the small displacement method |
| Description | I am not entirely sure if this is relevant, but here it is. The PHON code is a computer software that is used to compute vibrational frequencies of materials, and with them also compute their thermodynamic properties. The programme is freely available from my personal web-page, and also from Github and from the Computer Physics Communications website. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2009 |
| Provided To Others? | Yes |
| Impact | PHON is used by hundreds of groups worldwide, and the describing paper (Computer Physics Communication 180, 2622-2633 (2009)) has been already cited more than 400 times. I am associating this product with all my grants as I have been developing this code over the years, and so all my grants have contributed to sustain this development. |
| URL | http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/ |