title: Ground-state properties of LiH by reptation quantum Monte Carlo methods.
abstract: We apply reptation quantum Monte Carlo to calculate one- and two-electron properties for ground-state LiH, including all tensor components for static polarizabilities and hyperpolarizabilities to fourth-order in the field. The importance sampling is performed with a large (QZ4P) STO basis set single determinant, directly obtained from commercial software, without incurring the overhead of optimizing many-parameter Jastrow-type functions of the inter-electronic and internuclear distances. We present formulas for the electrical response properties free from the finite-field approximation, which can be problematic for the purposes of stochastic estimation. The α, γ, A and C polarizability values are reasonably consistent with recent determinations reported in the literature, where they exist. A sum rule is obeyed for components of the B tensor, but B(zz,zz) as well as β(zzz) differ from what was reported in the literature.
authors: Department of Physics, Brock University, St Catharines, Ontario L2S 3A1, Canada.
authors: Egor
authors: E
authors: Ospadov
authors: Daniel G
authors: DG
authors: Oblinsky
authors: Stuart M
authors: SM
authors: Rothstein
mesh_terms: D018020:Lithium Compounds / Q000737:chemistry*; D009010:Monte Carlo Method; D011789:Quantum Theory
chemical_list: D018020:Lithium Compounds