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- Title
Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation.
- Authors
Umezawa, Naoto; Chikyow, Toyohiro
- Abstract
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 re-weighting 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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
- Subjects
MONTE Carlo method; MATHEMATICAL models; NUMERICAL analysis; ELECTRON configuration; ATOMIC orbitals; ELECTRONS
- Publication
International Journal of Quantum Chemistry, 2006, Vol 106, Issue 7, p1477
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.20931