The one-body Jastrow factor has been introduced into the transcorrelated variational Monte Carlo (TC-VMC) method. The principal role of the one-body Jastrow factor in the Jastrow-Slater-type wave function is to prevent an unfavorable effect of the two-body Jastrow factor that alters the charge density. In the TC-VMC method, since the one-body orbitals are optimized by the transcorrelated self-consistent field (TC-SCF) equations, which take into account the electron-electron correlation interactions originating from the two-body Jastrow factor, the unfavorable effect of altering charge density can be avoided without introducing the one-body Jastrow factor. However, it is found that it is still better to incorporate a one-body Jastrow factor into the TC-VMC method for the practical effect of reducing numerical errors caused by the Monte Carlo sampling and the reweighting calculations in solving the TC-SCF equations. Moreover, since the one-body Jastrow function adopted in the present work is constructed from the two-body Jastrow factor without increasing any variational parameter, the computational cost is not significantly increased. The preferable effect of the use of the one-body Jastrow factor in the TC-VMC calculation is demonstrated for atoms.
- One-body Jastrow factor
- Transcorrelated method
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry