期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 13, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5024869
关键词
-
资金
- Leverhulme Trust [RPG-2016-055]
We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly simulations (using both standard grid-based methods and multi-configuration time-dependent Hartree) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine. Published by AIP Publishing.
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