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
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
Alfè D
(2013)
Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.
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
Dario Alfe (Co-Author)
(2011)
Petascale computing opens new vistas for quantum Monte Carlo
Droghetti A
(2012)
Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.
in The Journal of chemical physics
Droghetti A
(2013)
Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
in Physical Review B
Gillan MJ
(2013)
First-principles energetics of water clusters and ice: a many-body analysis.
in The Journal of chemical physics
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
Gillan MJ
(2016)
Perspective: How good is DFT for water?
in The Journal of chemical 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
Gillan MJ
(2013)
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.
in The Journal of chemical physics
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
Ma J
(2011)
Adsorption and diffusion of water on graphene from first principles
in Physical Review B
Ma J
(2011)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.
in The Journal of chemical physics
Quigley D
(2014)
Communication: On the stability of ice 0, ice i, and I(h).
in The Journal of chemical physics
Raza Z
(2011)
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc.
in Physical chemistry chemical physics : PCCP
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
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
Tkatchenko A
(2012)
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects.
in Journal of chemical theory and computation
Zen A
(2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
in Physical Review B
Zen A
(2016)
Toward Accurate Adsorption Energetics on Clay Surfaces.
in The journal of physical chemistry. C, Nanomaterials and interfaces
| 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 |