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Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation by Naoto Umezawa; Toyohiro Chikyow is a Physics and Astronomy article available to read on EtoBox.

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## 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

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Author

Naoto Umezawa; Toyohiro Chikyow

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2006

Language

EN

Field

Physics and Astronomy (Physical Sciences)