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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
Research Interests
  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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PyUNIxMD: A Python-based excited state molecular dynamics package

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Title
PyUNIxMD: A Python-based excited state molecular dynamics package
Author
Lee, In SeongHa, Jong-KwonHan, DaehoKim, Tae InMoon, Sung WookMin, Seung Kyu
Issue Date
2021-09
Publisher
WILEY
Citation
JOURNAL OF COMPUTATIONAL CHEMISTRY, v.42, no.24, pp.1755 - 1766
Abstract
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/53309
URL
https://onlinelibrary.wiley.com/doi/10.1002/jcc.26711
DOI
10.1002/jcc.26711
ISSN
0192-8651
Appears in Collections:
CHM_Journal Papers
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