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A method for relativistic variational Monte Carlo calculations

โœ Scribed by Hartmut Bueckert; Stuart M. Rothstein; Jan Vrbik

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
180 KB
Volume
190
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

We report formulas and describe how to estimate the relativistic energy and related properties of atoms and molecules by variational Monte Carlo (VMC) simulations, without having to resort to perturbation approximations. Quantities required for these simulations are routinely coupled in nonrelativistic VMC. Therefore to modify an existing VMC computer program to incorporate relativity is a minor task. A recently reported scheme for optimizing parameters of a trial function is also applicable. We illustrate our technique by estimating the relativistic corrections to the ground-state energies of LiH and Li.

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