Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 37, Issue 17, Pages 1626-1649Publisher
WILEY
DOI: 10.1002/jcc.24367
Keywords
nonadiabatic dynamics; molecular dynamics; electronic structure; excited states; solar energy materials
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Funding
- University at Buffalo, The State University of New York
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The methodology discovery library for quantum and classical dynamics simulations is presented. One of the major foci of the code is on nonadiabatic molecular dynamics simulations with model and atomistic Hamiltonians treated on the same footing. The essential aspects of the methodology, design philosophy, and implementation are discussed. The code capabilities are demonstrated on a number of model and atomistic test cases. It is demonstrated how the library can be used to study methodologies for quantum and classical dynamics, as well as a tool for performing detailed atomistic studies of nonadiabatic processes in molecular systems. The source code and additional information are available on the Web at http://www.acsu.buffalo.edu/similar to alexeyak/libra/index.html. (C) 2016 Wiley Periodicals, Inc.
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