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Fermion Monte Carlo without fixed nodes: A Game of Life, death and annihilation in Slater Determinant space
 

Summary: Fermion Monte Carlo without fixed nodes: A Game of Life, death and annihilation in
Slater Determinant space
George H. Booth(a)
, Alex J. W. Thom(a,b)
, and Ali Alavi(a)
(a)
University of Cambridge, Chemistry Department,
Lensfield Road, Cambridge CB2 1EW, U.K. and
(b)
University of California Berkeley, Department of Chemistry, Berkeley, CA 94720 U.S.A.
(Dated: July 12, 2009)
We have developed a new Quantum Monte Carlo method for the simulation of correlated many-
electron systems in Full Configuration-Interaction (Slater Determinant) spaces. The new method is
a population dynamics of a set of walkers, and is designed to simulate the underlying imaginary-time
Schršodinger equation of the interacting Hamiltonian. The walkers (which carry a positive or negative
sign) inhabit Slater determinant space, and evolve according to a simple set of rules which include
spawning, death and annihilation processes. We show that this method is capable of converging
onto the Full Configuration-Interaction (FCI) energy and wavefunction of the problem, without
any a priori information regarding the nodal structure of the wavefunction being provided. Walker
annihilation is shown to play a key role. The pattern of walker growth exhibits a characteristic

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry