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Issue 17, 2011
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Ground-state properties of LiH by reptation quantum Monte Carlo methods

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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 Bzz,zz as well as βzzz differ from what was reported in the literature.

Graphical abstract: Ground-state properties of LiH by reptation quantum Monte Carlo methods

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Publication details

The article was received on 14 Dec 2010, accepted on 04 Mar 2011 and first published on 29 Mar 2011


Article type: Paper
DOI: 10.1039/C0CP02871A
Citation: Phys. Chem. Chem. Phys., 2011,13, 8031-8036
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    Ground-state properties of LiH by reptation quantum Monte Carlo methods

    E. Ospadov, D. G. Oblinsky and S. M. Rothstein, Phys. Chem. Chem. Phys., 2011, 13, 8031
    DOI: 10.1039/C0CP02871A

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