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 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
Al-Hamdani YS
(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
(2016)
Evidence for stable square ice from quantum Monte Carlo
in Physical Review B
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
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
Droghetti A
(2013)
Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
in Physical Review B
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
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
(2016)
Perspective: How good is DFT for water?
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
Parker W
(2015)
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
in Journal of Computational Physics
Quigley D
(2014)
Communication: On the stability of ice 0, ice i, and I(h).
in The Journal of chemical physics
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
Zen A
(2016)
Toward Accurate Adsorption Energetics on Clay Surfaces.
in The journal of physical chemistry. C, Nanomaterials and interfaces
Zen A
(2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
in Physical Review B
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/ |