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• W3201569691 abstract "It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of great importance. For this purpose, the transcorrelated $+$ variational Monte Carlo (TC$+$VMC) method is one of the promising methods, where the one-electron orbitals in the Slater determinant and the Jastrow factor are self-consistently optimized in the TC and VMC methods, respectively. In particular, the TC method is based on similarity-transformation of the Hamitonian by the Jastrow factor, which enables the efficient optimization of the one-electron orbitals under the effective interaction. Through test calculations of some closed-shell atoms, He, Be, and Ne, we find that the total energy is in many cases systematically improved by using better Jastrow functions. We find that even a one-shot TC$+$VMC calculation, where the Jastrow parameters are optimized at the Hartree-Fock$+$VMC level, can yield partial benefits from orbital optimization. It is also suggested that one-shot TC$+$VMC can be a good alternative way for complex systems. Our study provides important insights for optimizing many-body wave function including the Jastrow correlation factor, which would be of great help for development of highly accurate electronic structure calculations." @default.
• W3201569691 created "2021-09-27" @default.
• W3201569691 creator A5041161802 @default.
• W3201569691 date "2023-09-07" @default.
• W3201569691 modified "2023-09-23" @default.
• W3201569691 title "Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian" @default.
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• W3201569691 doi "https://doi.org/10.1103/physreva.108.032806" @default.
• W3201569691 hasPublicationYear "2023" @default.
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