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
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/ |