Ground-state electronic properties of LiH calculated from the 'Bounce' version of quantum Monte Carlo

摘要

We calculate several ground-state electronic properties of LiH at its equilibrium geometry using the so-called "Bounce" version of quantum Monte Carlo. The importance sampling is performed with a single-determinant large (QZ4P) STO basis set. The computer codes were written to exploit the efficiencies engineered into modern, high-performance computing software. Our objective is to test the accuracy of the Bounce algorithm when applied to calculate electronic properties represented by operators that do not commute with the Hamiltonian. Our approach is to implement the algorithm for short, medium and long length reptiles. The highest quality Bounce-calculated energy and electric properties are found by using longest length reptiles. Nevertheless, these results are not competitive with those calculated using reptation quantum Monte Carlo for the same long-length reptiles.