Abstract
The ground state of the ionic solids LiD and LiH is theoretically studied using the Variational Monte Carlo (VMC) method. Our main focus has been the calculation of relevant properties of the H− and D− ions using a fully quantum approach. In particular, we report results on their kinetic energies, mean-squared displacements, Einstein frequencies, radial distribution functions, and density profiles around the sites. The microscopic results obtained for both isotopes show corrections beyond trivial isotopic effects due to their quantum behavior. Finally, the VMC results are compared with predictions from self consistent average phonon (SCAP) theory at T = 0 K.
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