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
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
Al-Hamdani Y
(2015)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
in The Journal of Chemical Physics
Alfè D
(2014)
Analyzing the errors of DFT approximations for compressed water systems.
in The Journal of chemical physics
Alfè D
(2013)
Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.
in The Journal of chemical physics
Ambrosetti A
(2014)
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.
in The journal of physical chemistry letters
Chen J
(2014)
On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.
in The Journal of chemical physics
Chen J
(2016)
Evidence for stable square ice from quantum Monte Carlo
in Physical Review B
Cox SJ
(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
Davidson ER
(2014)
Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene.
in ACS nano
| 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/ |