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Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr. Case DA, et al. Among authors: liu j. J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8. J Chem Inf Model. 2023. PMID: 37805934 Free PMC article.
Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions.
Liu J. Liu J. J Chem Phys. 2017 Jan 14;146(2):024110. doi: 10.1063/1.4973708. J Chem Phys. 2017. PMID: 28088135
Such as the classical mapping models for the multi-state Hamiltonian proposed in our previous work [J. Liu, J. Chem. Phys. 145, 204105 (2016)] lead to exact results for this model problem. ...
Such as the classical mapping models for the multi-state Hamiltonian proposed in our previous work [J. Liu, J. Chem. Ph …
Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems.
Liu X, Liu J. Liu X, et al. Among authors: liu j. J Chem Phys. 2018 Mar 14;148(10):102319. doi: 10.1063/1.5005059. J Chem Phys. 2018. PMID: 29544327
The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy …
The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, …
A new perspective for nonadiabatic dynamics with phase space mapping models.
He X, Liu J. He X, et al. Among authors: liu j. J Chem Phys. 2019 Jul 14;151(2):024105. doi: 10.1063/1.5108736. J Chem Phys. 2019. PMID: 31301706
Based on the recently developed unified theoretical framework [J. Liu, J. Chem. Phys. 145(20), 204105 (2016)], we propose a new perspective for studying nonadiabatic dynamics with classical mapping models (CMMs) of the coupled multistate Hamiltonian onto the …
Based on the recently developed unified theoretical framework [J. Liu, J. Chem. Phys. 145(20), 204105 (2016)], we propo …
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