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Quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. The algorithms are intrinsically parallel and are able to take full advantage of present-day high-performance computing systems. This review paper concentrates on the fixed-node/fixed-phase diffusion Monte Carlo method with emphasis on its applications to the electronic structure of solids and other extended many-particle systems.
Description
An example application of a quantum Monte Carlo method: Calculation of the equation of state of iron oxide (FeO) shows that this compound has a cubic structure at normal conditions, which changes to a hexagonal structure at about 65 GPa of external pressure. Such a structural transition is indeed experimentally observed whereas the density functional theory, a simpler computational method, incorrectly predicts that the hexagonal structure is stable already at the atmospheric pressure.