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- W3047061291 abstract "Abstract Diffusion Quantum Monte-Carlo computations of the ground state energies of the Li, Li−, Be, Be+, B and B+ species are reported. We use trial wave function of four types: single determinant Slater-Jastrow, single determinant Slater-Jastrow-Backflow, multi-determinant Slater-Jastrow and multi-determinant Slater-Jastrow-Backflow. The single determinant wave functions are computed by the HF method and the multi-determinant wave functions are computed by the CI and CASSCF methods. Up to 99.9% and 100% of the correlation energy are recovered for the studied species without and with the backflow transformation respectively." @default.
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- W3047061291 date "2020-11-01" @default.
- W3047061291 modified "2023-09-24" @default.
- W3047061291 title "Quantum Monte Carlo simulations using Slater-Jastrow-backflow wave function" @default.
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- W3047061291 doi "https://doi.org/10.1016/j.comptc.2020.112978" @default.
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