期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 119, 期 29, 页码 7951-7965出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.5b03256
关键词
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资金
- National Science Foundation [CHE-1500285]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1500285] Funding Source: National Science Foundation
Multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory is a rigorous and powerful method to simulate quantum dynamics in complex many-body systems. This approach extends the original MCTDH theory of Meyer, Manthe, and Cederbaum to include dynamically contracted layers in a recursive way, within which the equations of motion are determined from the Dirac-Frenkel variational principle. This paper presents the general derivation of the theory and analyzes the important features that make the ML-MCTDH method numerically efficient. Furthermore, we discuss the generalization of the theory to treat many-body identical particles (fermions or bosons) as well as calculating energy eigenstates via the improved relaxation method.
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