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Interpolated wave functions for nonadiabatic simulations with the fixed-node quantum Monte Carlo method

机译:用于非绝热模拟的插值波函数   固定节点量子蒙特卡罗方法

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摘要

Simulating nonadiabatic effects with many-body wave function approaches is anopen field with many challenges. Recent interest has been driven by newalgorithmic developments and improved theoretical understanding of propertiesunique to electron-ion wave functions. Fixed-node diffusion Monte Caro is onetechnique that has shown promising results for simulating electron-ion systems.In particular, we focus on the CH molecule for which previous results suggesteda relatively significant contribution to the energy from nonadiabatic effects.We propose a new wave function ansatz for diatomic systems which involvesinterpolating the determinant coefficients calculated from configurationinteraction methods. We find this to be an improvement beyond previous wavefunction forms that have been considered. The calculated nonadiabaticcontribution to the energy in the CH molecule is reduced compared to ourprevious results, but still remains the largest among the molecules underconsideration.
机译:用多体波函数方法模拟非绝热效应是一个充满挑战的开放领域。新算法的发展和对电子离子波函数特有的性质的改进的理论理解推动了最近的兴趣。固定节点扩散Monte Caro是一种在模拟电子离子系统方面已显示出令人鼓舞的结果的技术,特别是我们专注于CH分子,其先前的结果表明非绝热效应对能量的贡献相对较大。我们提出了一种新的波函数用于双原子系统的ansatz,涉及对通过构型相互作用方法计算出的行列式系数进行插值。我们发现这是对以前考虑的波函数形式的一种改进。与我们之前的结果相比,计算得出的对CH分子中能量的非绝热贡献降低了,但仍然是考虑中的分子中最大的。

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