Quantum Monte Carlo/Hartree-Fock Hybrids

Hao Shi, Carlos Hoyos, Rayner Rodrı́guez +2 more

R. N. Barnett, William A. Lester

Sylvester Andrew Ekong, Vincent Andrew Akpan, David Adeniran Oyegoke

A quantum Monte Carlo (QMC) study of the electric dipole moment of hydrazine molecule using CASINO-code is presented. The variational quantum Monte Carlo (VQMC) technique used in this work employed the restricted Hartree-Fock (RHF) scheme. The components dependence of the electric dipole moment from the QMC technique is studied with a single determinant Slater-Jastrow trial wave-function obtained from the Hartree-Fock orbitals. The simulation requires that the configurations must evolve on the time scale of the electronic motion, and after equilibration, the estimated effective timestep be obtained. From our result, though the VQMC method showed much fluctuation, the technique calculated the electric dipole moment of hydrazine molecule as 2.0 D, which is in closer agreement with 1.85 D experimental value than others in literature. Thus, the result from this study is found to be precisely approaching the required order of chemical accuracy.Keywords: CASINO code, Electric dipole moment, Hydrazine (N2H4) molecule, QMC, VQMC

 Huang, Hx, Xie Xie +5 more

QUANTUM Monte Carlo (QMC) approach has already been successfully utilized in quantumchemistry. However, QMC algorithm brings statistical errors that are sharply increasedas the investigated system is enlarged. We proposed in terms of correlated sampling a novel al-gorithm with a better precision and a smaller error. However, the modified QMC methodproposed has still two problems: (i) the 'random term' in the process of calculation is un-

宏新 黄, 泽星 曹, 青季 谢 +1 more

H. DeRaedt, Ad Lagendijk, Pedro de Vries