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
Santra Biswajit
(2014)
Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
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
Parker W
(2015)
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
in Journal of Computational Physics
Chen J
(2016)
Evidence for stable square ice from quantum Monte Carlo
in Physical Review B
Droghetti A
(2013)
Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
in Physical Review B
Zen A
(2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
in Physical Review B
Alfè D
(2014)
Analyzing the errors of DFT approximations for compressed water systems.
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
Gillan MJ
(2013)
First-principles energetics of water clusters and ice: a many-body analysis.
in The Journal of chemical physics
Al-Hamdani YS
(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
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/ |