Quantum Monte Carlo simulations on ten thousand to a million cores
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) |
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
Ma J
(2011)
Adsorption and diffusion of water on graphene from first principles
in Physical Review B
Karalti O
(2012)
Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models.
in Physical chemistry chemical physics : PCCP
Gillan MJ
(2012)
Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters.
in The Journal of chemical physics
Droghetti A
(2012)
Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.
in The Journal of chemical physics
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
Ma J
(2011)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.
in The Journal of chemical physics
Zen A
(2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
in Physical Review B
Alfè D
(2013)
Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.
in The Journal of chemical physics
Description | They have facilitated the use of specific QMC computer codes, and the improved efficiency has reduced the amount of computer power required per unit of science produced. |
First Year Of Impact | 2014 |
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/ |
Title | CASINO 2.12 |
Description | New software release with better scaling to large number of processors |
Type Of Technology | Software |
Year Produced | 2013 |
Impact | N/A |