GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3
作者： James W. Snyder , Basile F. E. Curchod , Todd J. Martínez
DOI: 10.1021/ACS.JPCLETT.6B00970
关键词:
摘要: Excited-state molecular dynamics is essential to the study of photochemical reactions, which occur under nonequilibrium conditions. However, computational cost such simulations has often dictated compromises between accuracy and efficiency. The need for an accurate description both electronic structure nuclear historically stymied simulation medium- large-size systems. Here, we show how alleviate this problem by combining ab initio multiple spawning (AIMS) GPU-accelerated state-averaged complete active space self-consistent field (SA-CASSCF) structure. We demonstrate new approach first-principles SA-CASSCF/AIMS nonadiabatic photoinduced electrocyclic ring-opening in 51-atom provitamin D3 molecule.
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