Quantum Monte Carlo made easy
Lead Research Organisation:
University College London
Department Name: Earth Sciences
Abstract
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Organisations
People |
ORCID iD |
Dario Alfe (Principal Investigator) | |
Michael Towler (Researcher) |
Publications
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
Quigley D
(2014)
Communication: On the stability of ice 0, ice i, and I(h).
in The Journal of chemical physics
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
Feng Y
(2015)
Nuclear quantum effects on the high pressure melting of dense lithium.
in The Journal of chemical physics
Parker W
(2015)
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
in Journal of Computational Physics
Gillan MJ
(2015)
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations.
in The Journal of chemical physics
Al-Hamdani YS
(2015)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.
in The Journal of chemical physics
Chen J
(2016)
Evidence for stable square ice from quantum Monte Carlo
in Physical Review B
Gillan MJ
(2016)
Perspective: How good is DFT for water?
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/ |