000233698 001__ 233698
000233698 005__ 20190317000909.0
000233698 0247_ $$a10.1063/1.4996559$$2doi
000233698 037__ $$aARTICLE
000233698 245__ $$aUltrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches
000233698 269__ $$a2017
000233698 260__ $$c2017
000233698 336__ $$aJournal Articles
000233698 520__ $$aSeveral 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.
000233698 6531_ $$aMolecular dynamics
000233698 6531_ $$aQuantum effects
000233698 6531_ $$aUltrafast phenomena
000233698 700__ $$g263863$$aAntipov, Sergey$$0249564
000233698 700__ $$g270230$$aBhattacharyya, Swarnendu$$0249988
000233698 700__ $$aEl Hage, Krystel
000233698 700__ $$aXu, Zhen-Hao
000233698 700__ $$aMeuwly, Markus
000233698 700__ $$g150117$$aRöthlisberger, Ursula$$0241350
000233698 700__ $$g181577$$aVanicek, Jiri$$0240352
000233698 773__ $$q061509$$k6$$j4$$tStructural Dynamics
000233698 8560_ $$fsergey.antipov@epfl.ch
000233698 8564_ $$uhttps://infoscience.epfl.ch/record/233698/files/Full%20Text.pdf$$zFinal$$s4165826
000233698 8564_ $$uhttps://infoscience.epfl.ch/record/233698/files/Full%20Text.pdf?subformat=pdfa$$zFinal$$s3583243$$xpdfa
000233698 909C0 $$xU11812$$0252116$$pLCPT
000233698 909C0 $$pLCBC$$xU2$$0252093
000233698 909CO $$qGLOBAL_SET$$pSB$$particle$$ooai:infoscience.tind.io:233698
000233698 917Z8 $$x263863
000233698 917Z8 $$x263863
000233698 937__ $$aEPFL-ARTICLE-233698
000233698 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000233698 980__ $$aARTICLE