Abstract
A projector Monte Carlo method based on Slater determinants (PMC-SD) is expanded to excited state calculations. Target excited states are calculated state-by-state by eliminating the components of the lower states from the imaginary-time propagator. Test calculations are performed for the singlet excited states of H 2O and LiF. As the calculations of H 2O show, the accuracy of the PMC-SD method is improved systematically by increasing the number of walkers. The full-CI energies are obtainable as a limit for a given basis set. The avoided crossing of covalent and ionic states in the dissociation of LiF is well reproduced using the PMC-SD method.
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