Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code

Needs, Richard and Towler, M. D. and Drummond, Neil and Lopez Rios, Pablo and Trail, J. R. (2020) Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code. Journal of Chemical Physics, 152 (15): 154106. ISSN 0021-9606

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Abstract

We present an overview of the variational and diffusion quantum Monte Carlo methods as implemented in the CASINO program. We particularly focus on developments made in the last decade, describing state-of-the-art quantum Monte Carlo algorithms and software and discussing their strengths and their weaknesses. We review a range of recent applications of CASINO.

Item Type:

Journal Article

Journal or Publication Title:

Journal of Chemical Physics

Additional Information:

Copyright 2020 American Institute of Physics. The following article appeared in The Journal of Chemical Physics, 152, 15 2020 and may be found at http://dx.doi.org/10.1063/1.5144288 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Uncontrolled Keywords:

/dk/atira/pure/subjectarea/asjc/3100/3100

Subjects:

?? general physics and astronomyphysical and theoretical chemistryphysics and astronomy(all) ??

Departments:

Faculty of Science and Technology > Physics

ID Code:

143418

Deposited By:

ep_importer_pure

Deposited On:

21 Apr 2020 09:55

Refereed?:

Yes

Published?:

Published

Last Modified:

10 Oct 2024 00:20

URI:

https://eprints.lancs.ac.uk/id/eprint/143418