Hellman-Feynman operator sampling in Diffusion Monte Carlo calculations

Details Hellman-Feynman operator sampling in Diffusion Monte Carlo calculations Hellman-Feynman operator sampling in Diffusion Monte Carlo calculations

2007-08-03

arxiv.org/abs/0708.0542v1

Physics

Condensed Matter

Other Condensed Matter

Scientific paper

10.1103/PhysRevLett.99.126406

Diffusion Monte Carlo (DMC) calculations typically yield highly accurate results in solid-state and quantum-chemical calculations. However, operators that do not commute with the Hamiltonian are at best sampled correctly up to second order in the error of the underlying trial wavefunction, once simple corrections have been applied. This error is of the same order as that for the energy in variational calculations. Operators that suffer from these problems include potential energies and the density. This paper presents a new method, based on the Hellman-Feynman theorem, for the correct DMC sampling of all operators diagonal in real space. Our method is easy to implement in any standard DMC code.

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