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- W2368706067 abstract "In this paper we propose a novel diffusion quantum Monte Carlo algo-rithm, it is a self-optimizing and self-improving procedure. The method has been em-ployed to calculate the potential energy curve of C2. The total energies for the X 1Σg+state of C2 were calculated at seven values of the bond length: 0. 106, 0. 111, 0. 124,0. 132, 0. 143, 0. 159 and 0. 185 nm; and a smooth potential energy curve was ob-tained, because when the self-optimizing technique is used, the statistical error decreas-es tremendously. The calculation results on the potential energy curve of C2 show thatthe self-optimizing diffusion quantum Monte Carlo method proposed in the present pa-per is successful." @default.
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- W2368706067 date "1997-01-01" @default.
- W2368706067 modified "2023-09-25" @default.
- W2368706067 title "Self-optimizing Diffusion Quantum Monte Carlo Calculation: the Potential Energy Curve of C2" @default.
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