A simplified released-node quantum Monte Carlo calculation of the ground state of LiH
- 15 March 1995
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 102 (11) , 4491-4494
- https://doi.org/10.1063/1.469497
Abstract
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 28.070 2160.000 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 28.070 21 hartree determined from experimental measurements. © 1995 American Institute of Physics.Keywords
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