Quantum Monte Carlo made easy
Lead Research Organisation:
University of Cambridge
Department Name: Physics
Abstract
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Organisations
People |
ORCID iD |
| Richard Needs (Principal Investigator) |
Publications
Azadi S
(2014)
Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study
in Physical Review Letters
Bugnion P
(2014)
High-fidelity pseudopotentials for the contact interaction
in Physical Review A
Drummond ND
(2015)
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures.
in Nature communications
Hsing C
(2013)
Quantum Monte Carlo studies of 13-atom simple metallic clusters
in Physical Review B
Lloyd-Williams J
(2015)
Pseudopotential for the electron-electron interaction
in Physical Review B
Misquitta A
(2014)
Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires
in Physical Review B
Spink G
(2013)
Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
in Physical Review B
Trail JR
(2013)
Pseudopotentials for correlated electron systems.
in The Journal of chemical physics
Trail JR
(2014)
Comparison of Smooth Hartree-Fock Pseudopotentials.
in Journal of chemical theory and computation
Trail JR
(2015)
Correlated electron pseudopotentials for 3d-transition metals.
in The Journal of chemical physics
| Description | We are developing algorithms to improve the usability of the the CASINO code for quantum Monte Carlo calculations. We have developed an algorithm for compressing multideterminant wave functions. We have predicted that hydrogen molecules dissociate at pressures of around 375 GPa. We calculated the energy of spin polarization of the homogeneous electron gas to higher accuracy than before. |
| Exploitation Route | The developments to the CASINO code will help all users of this code. The development of a method for compressing multideterminant expansions could be useful in other approaches. More work on hydrogen is required to understand the phase diagram of hydrogen at high pressures and low temperatures. |
| Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Other |
| Description | We developed an efficient compression algorithm for multideterminant wave functions. We used quantum Monte Carlo methods to study the behaviour of solid molecular hydrogen and the spin polarised electron gas. We studied electron-phonon coupling in helium at high pressures. |
| First Year Of Impact | 2014 |
| Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Electronics |
| Impact Types | Economic |
| Title | CASINO |
| Description | Code for quantum Monte Carlo calculations |
| Type Of Technology | Software |
| Impact | Many papers based on results obtained from the Casino code, with many citations. Work on defects in semiconductors, diamondoids, phase diagrams of materials, etc |
| URL | http://vallico.net/casinoqmc |