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Autor:
Slootman, Emiel, Poltavsky, Igor, Shinde, Ravindra, Cocomello, Jacopo, Moroni, Saverio, Tkatchenko, Alexandre, Filippi, Claudia
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 6020-6027
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by using either
Externí odkaz:
http://arxiv.org/abs/2404.09755
