A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: application to atoms from lithium to neon.
We suggest a practical solution to dealing with the three-body interactions in the transcorrelated variational Monte Carlo method (TC-VMC). In the TC-VMC method, which was suggested in our previous paper [N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003)], the Jastrow-Slater-type wave function is efficiently optimized through a self-consistent procedure by minimizing the variance of the local energy. The three-body terms in the transcorrelated self-consistent-field equation, which have been simply ignored in our previous works, are efficiently calculated by the Monte Carlo numerical integration. We found that our treatment for the three-body interactions is successful for atoms from Li to Ne.
National Institute for Materials Science, Nanomaterials Laboratory, Namiki 1-1, Tsukuba, Ibaraki, 305-0044, Japan. naoto@comas.frsc.tsukuba.ac.jp
Naoto
N
Umezawa
Shinji
S
Tsuneyuki
Takahisa
T
Ohno
Kenji
K
Shiraishi
Toyohiro
T
Chikyow