Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

Sergey V Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiří Vaníček

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Review in Structural dynamics (Melville, N.Y.), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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7 authors.

Sergey V AntipovLaboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

Swarnendu BhattacharyyaLaboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

Krystel El HageDepartment of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Zhen-Hao XuDepartment of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Markus MeuwlyDepartment of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Ursula RothlisbergerLaboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

Jiří VaníčekLaboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

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6 · The paper itself

Abstract

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the

Identifiers

PMID29376107

DOI10.1063/1.4996559

PMCPMC5758379

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