期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 7, 期 13, 页码 2444-2449出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00970
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资金
- AMOS program within the Chemical Sciences, Geosciences and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy
- Department of Defense (Office of the Assistant Secretary of Defense for Research and Engineering)
- National Science Foundation
- Swiss National Science Foundation [P2ELP2_151927]
- Swiss National Science Foundation (SNF) [P2ELP2_151927] Funding Source: Swiss National Science Foundation (SNF)
Excited-state molecular dynamics is essential to the study of photochemical reactions, which occur under nonequilibrium conditions. However, the computational cost of such simulations has often dictated compromises between accuracy and efficiency. The need for an accurate description of both the molecular electronic structure and nuclear dynamics has historically stymied the simulation of medium- to large-size molecular systems. Here, we show how to alleviate this problem by combining ab initio multiple spawning (AIMS) for the nuclear dynamics and GPU-accelerated state-averaged complete active space self-consistent field (SA-CASSCF) for the electronic structure. We demonstrate the new approach by first-principles SA-CASSCF/AIMS nonadiabatic dynamics simulation of photoinduced electrocyclic ring opening in the 51-atom provitamin D-3 molecule.
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