A Monte Carlo investigation of C++ electronic structure

Publisher Website
Google Scholar
Abstract
A Monte Carlo method is applied to C++ to illustrate the capability of such an approach. A correlated wavefunction which, due to integration difficulties, cannot be used in traditional approaches, is used for this illustration. The Hamiltonian is partitioned so the approach might be compared to other approximations. One‐ and two‐body distributions, three‐body terms, and several atomic parameters are calculated. The Hartree–Fock approximation is used to compute the same properties for comparison.