Machine learning and excited-state molecular dynamics
نویسندگان
چکیده
منابع مشابه
Stochastic Cellular Automata Models of Molecular Excited-State Dynamics
A probabilistic asynchronous cellular automaton described previously [Seybold, Kier, and Cheng, J. Chem. Info. Comput. Sci. 1997, 37, 386-391] has been applied to the description of molecular excited-state dynamics. The model simulates in a visual, time-dependent fashion the variations in groundand excited-state populations that occur under stipulated probabilistic transition rules. Both pulse ...
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The photodissociation dynamics of H2O in the AB1 band is investigated by implementing a recently developed time-sliced semiclassical initial value representation method (Burant, J. C.; Batista, V. S. J. Chem. Phys. 2002, 116, 2748). The capabilities of the computational method are explored as applied to calculations of partial and total photodissociation cross sections associated with highly ex...
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In the present work, we employ excited state accelerated ab initio molecular dynamics (A-AIMD) to efficiently study the excited state energy landscape and photophysical topology of a variety of molecular systems. In particular, we focus on two important challenges for the modeling of excited electronic states: (i) the identification and characterization of conical intersections and crossing sea...
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ژورنال
عنوان ژورنال: Machine Learning: Science and Technology
سال: 2020
ISSN: 2632-2153
DOI: 10.1088/2632-2153/ab9c3e