Alternative diffusion Monte Carlo methods for fermions

Roland Assaraf, Michel Caffarel, Anatole Khélif

In this work we present a detailed study of the fermion Monte Carlo algorithm (FMC), a recently proposed stochastic method for calculating fermionic ground-state energies. A proof that the FMC method is an exact method is given. In this work the stability of the method is related to the difference between the lowest (bosonic-type) eigenvalue of the FMC diffusion operator and the exact Fermi energy. It is shown that within a FMC framework the lowest eigenvalue of the new diffusion operator is no longer the bosonic ground-state eigenvalue as in standard exact diffusion Monte Carlo (DMC) schemes but a modified value which is strictly greater. Accordingly, FMC can be viewed as an exact DMC method built from a correlated diffusion process having a reduced Bose–Fermi gap. As a consequence, the FMC method is more stable than any transient method (or nodal release-type approaches). It is shown that the most recent ingredient of the FMC approach (Kalos M H and Pederiva F 2000 Phys. Rev. Lett. 85 3547), namely the introduction of non-symmetric guiding functions, does not necessarily improve the stability of the algorithm. We argue that the stability observed with such guiding functions is in general a finite-size population effect disappearing for a very large population of walkers. The counterpart of this stability is a control population error which is different in nature from the standard diffusion Monte Carlo algorithm and which is at the origin of an uncontrolled approximation in FMC. We illustrate the various ideas presented in this work with calculations performed on a very simple model having only nine states but a full ‘sign problem’. Already for this toy model it is clearly seen that FMC calculations are inherently uncontrolled.

Malvin H. Kalos

Ethan Ethan, Jonathan L. DuBois, David M. Ceperley

B. Abdullaev, M.M. Musakhanov, Atsushi Nakamura

We propose a new Complex Diffusion Monte Carlo (CDMC) method for the simulation of quantum systems with complex wave function. In CDMC the modulus and phase of wave function are simulated both in contrast to other methods. We successfully test CDMC by the simulation of the ground state for 2D electron in magnetic field and 2D fermions-anyons in parabolic well.

Malvin H. Kalos, L. Reatto

Ryszard Olchawa

A brief introduction to the Monte Carlo methods and the most common types of Quantum Monte Carlo, Variational Monte Carlo and Diffusion Monte Carlo are presented. The fermion sign problem in Diffusion Monte Carlo is outlined and a way of bypassing the fixed-node approximation is discussed.