Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 42, Issue 24, Pages 1755-1766Publisher
WILEY
DOI: 10.1002/jcc.26711
Keywords
decoherence; exact factorization; mixed quantum-classical dynamics; nonadiabatic molecular dynamics
Categories
Funding
- National Research Foundation of Korea, Ministry of Science and ICT [NRF-2019R1A2C1007744, NRF2019R1A4A1027934]
- Ulsan National Institute of Science and Technology [1.190123.01]
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PyUNIxMD is an open-source Python-based program package for nonadiabatic molecular dynamics, dealing with correlated electron-nuclear propagation. It offers interfaces for quantum chemical calculation methods with both commercial and noncommercial programs, and includes various nonadiabatic molecular dynamics algorithms.
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.
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