Continuum variational and diffusion quantum Monte Carlo calculations

Abstract

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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Cited by in corpus (6)

• Ground state properties of the one-dimensional electron liquid
• Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo
• Bulk and surface energetics of lithium hydride crystal: benchmarks from quantum Monte Carlo and quantum chemistry
• Quantum Monte Carlo calculation of the zero-temperature phase diagram of the two-component fermionic hard-core gas in two dimensions
• Benchmark Quantum Monte Carlo calculations of the ground-state kinetic, interaction, and total energy of the three-dimensional electron gas
• Optimum and efficient sampling for variational quantum Monte Carlo