期刊
JOURNAL OF CHEMICAL PHYSICS
卷 147, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4993219
关键词
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资金
- Fonds der Chemischen Industrie
- Israel Science Foundation [1094/16]
- German-Israeli Foundation for Scientific Research and Development (GIF)
- Studienstiftung des deutschen Volkes
We present two strategies for combining dynamical pruning with the multiconfiguration time-dependent Hartree (DP-MCTDH) method, where dynamical pruning means on-the-fly selection of relevant basis functions. The first strategy prunes the primitive basis that represents the single-particle functions (SPFs). This is useful for smaller systems that require many primitive basis functions per degree of freedom, as we will illustrate for NO2. Furthermore, this allows for higher-dimensional mode combination and partially lifts the sum-of-product-form requirement onto the structure of the Hamiltonian, as we illustrate for nonadiabatic 24-dimensional pyrazine. The second strategy prunes the set of configurations of SPF at each time step. We show that this strategy yields significant speed-ups with factors between 5 and 50 in computing time, making it competitive with the multilayer MCTDH method. Published by AIP Publishing.
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