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Author Crespo-Otero, Rachel ♦ Barbatti, Mario
Source Hyper Articles en Ligne (HAL)
Content type Text
Publisher American Chemical Society
File Format PDF
Language English
Subject Keyword Nonadiabatic ♦ Quantum classical (NA-MQC) ♦ Quantum mechanically ♦ Ehrenfest classification ♦ NA-MQC ♦ chim ♦ Chemical Sciences ♦ Chemical Sciences/Theoretical and/or physical chemistry
Abstract Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry, tailored to investigate the time-evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC ischaracterized by a partitionof the molecular system into two subsystems, one to be treated quantum-mechanically (usually, but not restricted to electrons); and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms, to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing pre-computed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods—mean-field Ehrenfest, trajectory surface hopping, and multiple spawning, this review focus on the NA-MQC dynamics methods and programs developed in the last ten years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelinesto choosean adequatemethod for each application are delivered.
ISSN 00092665
Educational Use Research
Learning Resource Type Article
Publisher Date 2018-04-17
e-ISSN 15206890
Journal Chemical Reviews
Volume Number 118
Issue Number 15
Page Count 43
Starting Page 7026
Ending Page 7068