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7 February1997 ChemicalPhysicsLetters265(1997)467-472
 

Summary: ELSEVIER
7 February1997
ChemicalPhysicsLetters265(1997)467-472
CHEMICAL
PHYSICS
LETTERS
An improved transition matrix for variational quantum
Monte Carlo
Massimo Mella a,b, Arne Liichow b, James B. Anderson b
a Dipartimento di Chimica Fisica ed Elettrochimica, Universit~ degli Studi di Milano, via Golgi 19, 20133 Milan, Italy
Department of Chemistry, The Pennsylvania State University, University Park, PA 16802, USA
Received22November1996
Abstract
An improved transition matrix for variational Monte Carlo calculations is proposed. This matrix allows the use of larger
time steps than the usual Langevin-based transition matrix and provides efficient sampling of electron positions in both the
core and valence regions. Its efficiency and accuracy in predictions of energies for hydrogen-like systems and for the neon
atom are demonstrated.
1. Introduction
The variational Monte Carlo (VMC) method is a
convenient method for computing expectation values

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry