Continuum variational and diffusion quantum Monte Carlo calculations

Details Continuum variational and diffusion quantum Monte Carlo calculations Continuum variational and diffusion quantum Monte Carlo calculations

2010-02-10

arxiv.org/abs/1002.2127v1

J. Phys.: Condens. Matter 22, 023201 (2010)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0953-8984/22/2/023201

This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well-suited to petascale computers, and the computational cost scales as a polynomial of 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 optimisation of wave functions, performing calculations within periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces.

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