Hellman-Feynman Operator Sampling in Diffusion Monte Carlo Calculations

R. Gaudoin and J. M. Pitarke
Phys. Rev. Lett. 99, 126406 – Published 20 September 2007

Abstract

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 wave function 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 Letter 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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  • Received 23 January 2007

DOI:https://doi.org/10.1103/PhysRevLett.99.126406

©2007 American Physical Society

Authors & Affiliations

R. Gaudoin1 and J. M. Pitarke2,3

  • 1Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua, E-20018 Donostia, Basque Country, Spain
  • 2CIC nanoGUNE Consolider, Mikeletegi Pasealekua 56, E-2009 Donostia, Basque Country, Spain
  • 3Materia Kondentsatuaren Fisika Saila, UPV/EHU, and Unidad Física Materiales CSIC-UPV/EHU, 644 Posta kutxatila, E-48080 Bilbo, Basque Country, Spain

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Issue

Vol. 99, Iss. 12 — 21 September 2007

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