My First Publication

My first manuscript was published in the Physical Chemistry Chemical Physics journal. We calculated the ground-state polarizabilities and electronic properties of LiH using reptation quantum Monte Carlo. You can read more about it here.

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

Egor Ospadov, Daniel G. Oblinsky and Stuart M. Rothstein
Phys. Chem. Chem. Phys. 13, 8031-8036 (2011)

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.