Matches in SemOpenAlex for { <https://semopenalex.org/work/W2783519886> ?p ?o ?g. }
- W2783519886 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 ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research “Molecular Ultrafast Science and Technology,” are presented: These include Bohmian dynamics description of the collision of H with H2, local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase." @default.
- W2783519886 created "2018-01-26" @default.
- W2783519886 creator A5010154021 @default.
- W2783519886 creator A5041107487 @default.
- W2783519886 creator A5046506356 @default.
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- W2783519886 creator A5066305455 @default.
- W2783519886 creator A5071164452 @default.
- W2783519886 creator A5087482363 @default.
- W2783519886 date "2017-11-01" @default.
- W2783519886 modified "2023-10-18" @default.
- W2783519886 title "Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches" @default.
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