Electronic quantum Monte Carlo calculations of atomic forces,vibrations,and anharmonicities

Myung Won Lee; Massimo Mella; Andrew M.Rappe

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Electronic quantum Monte Carlo calculations of atomic forces,vibrations,and anharmonicities

机译：原子力，振动和非谐性的电子量子蒙特卡洛计算

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Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC).Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational QMC.Newton's method with singular value decomposition (SVD) is combined with steepest-descent (SD) updates along directions rejected by the SVD,after initial SD steps.Dissociation energies in variational and diffusion QMC agree well with the experiment.The atomic forces agree quantitatively with potential-energy surfaces,demonstrating the accuracy of this force procedure.The harmonic vibrational frequencies and anharmonicity constants,derived from the QMC energies and atomic forces,also agree well with the experimental values.

机译：计算电子量子蒙特卡罗（QMC）中第一行一元氢化物和一氧化碳的原子力，通过使用改进的方法移动变分QMC中的变分参数来获得准确而有效的力。牛顿法具有奇异值分解（SVD）是在最初的SD步骤之后，沿着SVD拒绝的方向结合最速下降（SD）更新。变分和扩散QMC中的解离能与实验非常吻合。原子力与势能面在数量上吻合，证明了这一点的准确性由QMC能量和原子力得出的谐波振动频率和非谐常数也与实验值非常吻合。

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《The Journal of Chemical Physics》 |2005年第24期|共7页
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Myung Won Lee; Massimo Mella; Andrew M.Rappe;
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1. Electronic quantum Monte Carlo calculations of atomic forces,vibrations,and anharmonicities [J] . Myung Won Lee, Massimo Mella, Andrew M.Rappe The Journal of Chemical Physics . 2005,第24期

机译：原子力，振动和非谐性的电子量子蒙特卡洛计算
2. Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations [J] . Kousuke Nakano, Tommaso Morresi, Michele Casula, Physical review.B.Condensed matter and materials physics . 2021,第12期

机译：Quantum Monte Carlo的原子力：对声子分散计算的应用
3. Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study [J] . Sam Azadi, Bartomeu Monserrat, W. M. C. Foulkes, Physical review letters . 2014,第16期

机译：高压固体分子氢的解离：量子蒙特卡罗和非谐振动研究
4. QUANTUM MONTE CARLO FOR THE ELECTRONICSTRUCTURE OF ATOMIC SYSTEMS [C] . A. SARSA, E. BUENDIA, F. J. GALVEZ, International Conference on Recent Progress in Many-Body Theories . 2008

机译：Quantum Monte Carlo用于原子系统的电子结构
5. Quantum many body calculations: An improved weighted density approximation to electronic density functional theory and Monte Carlo studies of superfluid vortices. [D] . Sadd, Michael Alan. 1998

机译：量子多体计算：电子密度泛函理论和超流旋涡的蒙特卡罗研究的改进加权密度近似。
6. Quantum Monte Carlo Calculations on a Benchmark Molecule–MetalSurface Reaction: H2 + Cu(111) [O] . Katharina Doblhoff-Dier, *, Jörg Meyer, -1

机译：基准分子-金属的量子蒙特卡罗计算表面反应：H2 + Cu（111）
7. Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities [O] . M. W. Lee, M. Mella, A. M. Rappe 2005

机译：电子量子蒙特卡罗计算原子力，振动和非谐性
8. Quantum Monte Carlo Calculation of the Properties of Atomic Carbon and Diamond. [R] . Fahy, S., Wang, X. W., Louie, S. G. 1988

机译：量子蒙特卡罗原子碳和金刚石的性质计算。

Electronic quantum Monte Carlo calculations of atomic forces,vibrations,and anharmonicities

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