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A simplified released-node quantum Monte Carlo calculation of the ground state of LiH
 

Summary: A simplified released-node quantum Monte Carlo calculation of the ground
state of LiH
Bin Chen
Department of Physics, 104 Davey Laboratory, The Pennsylvania State University, University Park,
Pennsylvania 16802
James B. Anderson
Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park,
Pennsylvania 16802
Received 21 September 1994; accepted 7 December 1994
We report an exact ab initio calculation of the ground state of the LiH molecule using a simplified
released-node Green's function quantum Monte Carlo method. The energy determined for an
internuclear separation of 3.015 bohr is 8.070 21 0.000 05 hartree, a value lower than that of the
lowest-energy variational calculation, more accurate than that of prior quantum Monte Carlo
calculations, and in excellent agreement with the nonrelativistic energy of 8.070 21 hartree
determined from experimental measurements. © 1995 American Institute of Physics.
I. INTRODUCTION
Quantum Monte Carlo QMC methods have been found
to be powerful techniques for solving the Schro¨dinger equa-
tion for atomic and molecular systems. These methods and
their successes in providing accurate predictions of energies

  

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

 

Collections: Chemistry