Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities.
作者： Myung Won Lee , Massimo Mella , Andrew M. Rappe
DOI: 10.1063/1.1924690
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摘要: Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate efficient achieved by using an improved method moving variational parameters in QMC. Newton’s with singular value decomposition (SVD) is combined steepest-descent (SD) updates along directions rejected the SVD, after initial SD steps. Dissociation energies diffusion QMC agree well experiment. The atomic quantitatively potential-energy surfaces, demonstrating accuracy of this force procedure. harmonic vibrational frequencies anharmonicity constants, derived from forces, also experimental values.
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