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Continuum variational and diffusion quantum Monte Carlo calculations

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Article number023201
<mark>Journal publication date</mark>10/12/2009
<mark>Journal</mark>Journal of Physics: Condensed Matter
Issue number2
Number of pages15
Publication StatusPublished
<mark>Original language</mark>English


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.