Quantum Monte Carlo method using a stochastic Poisson solver.
The quantum Monte Carlo (QMC) technique is an extremely powerful method to treat many-body systems. Usually the quantum Monte Carlo method has been applied in cases where the interaction potential has a simple analytic form, like the 1/r Coulomb potential. However, in a complicated environment as in a semiconductor heterostructure, the evaluation of the interaction itself becomes a nontrivial problem. Obtaining the potential from any grid-based finite-difference method for every walker and every step is infeasible. We demonstrate an alternative approach of solving the Poisson equation by a classical Monte Carlo calculation within the overall quantum Monte Carlo scheme. We have developed a modified "walk on spheres" algorithm using Green's function techniques, which can efficiently account for the interaction energy of walker configurations, typical of quantum Monte Carlo algorithms. This stochastically obtained potential can be easily incorporated with variational, diffusion, and other Monte Carlo techniques. We demonstrate the validity of this method by studying a simple problem, the polarization of a helium atom in the electric field of an infinite capacitor.
Das
Dyutiman
D
University of Illinois at Urbana-Champaign, 1110 W. Green Street, Urbana, Illinois 61801, USA.
Martin
Richard M
RM
Kalos
Malvin H
MH