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arXiv:2003.06506 · The Journal of Chemical Physics

Variational and diffusion quantum Monte Carlo calculations with the CASINO code

Richard J. Needs, M. D. Towler, N. D. Drummond, P. López Ríos, J. R. Trail

Published Apr 20, 2020• 145 citations
arXivHTMLPDF

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 weaknesses. We review a range of recent applications of casino.

DOI
10.1063/1.5144288

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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 weaknesses. We review a range of recent applications of casino.
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces.
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Abstract Quantum Monte Carlo is an important and complementary alternative to density functional theory when performing computational electronic structure calculations in which high accuracy is required. The method has many attractive features for probing the electronic structure of real atoms, molecules and solids. In particular, it is a genuine many‐body theory with a natural and explicit description of electron correlation which gives consistent, highly‐accurate results while at the same time exhibiting favourable (cubic or better) scaling of computational cost with system size. This article is intended to provide a brief and hopefully accessible review of some relevant aspects of quantum Monte Carlo together with an outline of our implementation of it in the Cambridge computer code ‘CASINO’ [1, 2]. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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A brief review will be given about the state of the art of Quantum Monte Carlo (QMC) simulations in solid state physics. Particularly in this field, QMC has become very popular during the last couple of years due to the growing interest in reliable results for strongly correlated electronic systems. It will be demonstrated how QMC schemes cope with typical many many-body problems. Representative applications will be discussed. Present algorithms suffer, however, from various problems, restricting the practicableness of QMC. An exposition of the difficulties will be given which have to be overcome to make QMC studies applicable to a much wider range of physical problems.
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