Europhysics Letters (EPL)

A Novel Technique for the Simulation of Interacting Fermion Systems

Sandro Sorella, Stefano Baroni A, Roberto Car, Michele Parrinello

Published Apr 1, 1989• 295 citations

Abstract

A new method for the simulation of ground-state properties of interacting fermions is introduced. A trial wave function, which is assumed to be a Slater determinant, is propagated to large imaginary times. The quantum many-body propagator is represented by a coherent superposition of single-particle propagators by means of a Hubbard-Stratonovich transformation. The resulting functional integral is performed by stochastic methods based on Langevin dynamics. Numerical stability is achieved by orthonormalizing the propagating single-particle orbitals entering the Slater determinant. The problem of the positiveness of the statistical weight is addressed and solved in most cases. Illustrative examples are given for the 1D and 2D Hubbard models.

DOI: 10.1209/0295-5075/8/7/014

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