Continuum variational and diffusion quantum Monte Carlo calculations
2009; IOP Publishing; Volume: 22; Issue: 2 Linguagem: Inglês
10.1088/0953-8984/22/2/023201
ISSN1361-648X
AutoresR. J. Needs, M. D. Towler, N. D. Drummond, Pablo López Ríos,
Tópico(s)Catalytic Processes in Materials Science
ResumoThis 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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