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PyUNIxMD : A Python‐based excited state molecular dynamics package
Author(s) -
Lee In Seong,
Ha JongKwon,
Han Daeho,
Kim Tae In,
Moon Sung Wook,
Min Seung Kyu
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26711
Subject(s) - surface hopping , molecular dynamics , python (programming language) , quantum , excited state , quantum dynamics , quantum decoherence , quantum chemistry , ab initio , computer science , physics , computational science , statistical physics , quantum mechanics , molecule , supramolecular chemistry , operating system
Theoretical/computational description of excited state molecular dynamics is nowadays a crucial tool for understanding light‐matter interactions in many materials. Here we present an open‐source Python‐based nonadiabatic molecular dynamics program package, namely PyUNIxMD, to deal with mixed quantum‐classical dynamics for correlated electron‐nuclear propagation. The PyUNIxMD provides many interfaces for quantum chemical calculation methods with commercial and noncommercial ab initio and semiempirical quantum chemistry programs. In addition, the PyUNIxMD offers many nonadiabatic molecular dynamics algorithms such as fewest‐switch surface hopping and its derivatives as well as decoherence‐induced surface hopping based on the exact factorization (DISH‐XF) and coupled‐trajectory mixed quantum‐classical dynamics (CTMQC) for general purposes. Detailed structures and flows of PyUNIxMD are explained for the further implementations by developers. We perform a nonadiabatic molecular dynamics simulation for a molecular motor system as a simple demonstration.