科研之友
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摘要
In this work we develop tools that enable the study of nonadiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave-function ansatz for electron-ion systems that can involve a combination of both clamped ions and quantum nuclei. We explicitly calculate the ground-state energies of H-2, LiH, H2O, and FHF- using fixed-node quantum Monte Carlo with wave-function nodes that explicitly depend on the ion positions. The obtained energies implicitly include the effects arising from quantum nuclei and electron-nucleus coupling. We compare our results to the best theoretical and experimental results available and find excellent agreement.
- 出版日期2014-10-21
