Vis enkel innførsel

dc.contributor.authorKadek, Marius
dc.contributor.authorKonecny, Lukas
dc.contributor.authorRepisky, Michal
dc.date.accessioned2024-02-22T09:40:46Z
dc.date.available2024-02-22T09:40:46Z
dc.date.issued2023-10-25
dc.description.abstractRecent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of these laser-driven processes, which almost inevitably involve non-linear light-matter interactions and non-equilibrium electron dynamics, is challenging and requires a common effort of theory and experiment. Real-time electronic structure methods provide the most straightforward way to simulate experiments and to gain insights into non-equilibrium electronic processes. In this Chapter, we summarize the fundamental theory underlying the relativistic particle–field interaction Hamiltonian as well as equation-of-motion for exact-state wave function in terms of the one- and two-electron reduced density matrix. Further, we discuss the relativistic real-time electron dynamics mean-field methods with an emphasis on Density-Functional Theory and Gaussian basis, starting from the four-component (Dirac) picture and continue to the two-component (Pauli) picture, where we introduce various flavours of modern exact two-component (X2C) Hamiltonians for real-time electron dynamics. We also overview several numerical techniques for real-time propagation and signal processing in quantum electron dynamics. We close this Chapter by listing selected applications of real-time electron dynamics to frequency-resolved and time-resolved spectroscopies.en_US
dc.identifier.citationKadek M, Konecny L, Repisky M: Relativistic Real-Time Methods. In: Boyd, Yanez. Comprehensive Computational Chemistry, 2023. Elsevier p. 200-228en_US
dc.identifier.cristinIDFRIDAID 2207259
dc.identifier.doihttps://doi.org/10.1016/B978-0-12-821978-2.00146-X
dc.identifier.isbn9780128219782
dc.identifier.urihttps://hdl.handle.net/10037/33004
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.projectIDSigma2: NN4654Ken_US
dc.relation.projectIDNorges forskningsråd: 315822en_US
dc.relation.projectIDEC/H2020: 945478en_US
dc.relation.projectIDNorges forskningsråd: 262695en_US
dc.relation.projectIDNorges forskningsråd: 314814en_US
dc.relation.projectIDNorges forskningsråd: 301864en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/945478/Slovakia/Slovak Academic and Scientific PROgramme for experienced researchers/SASPRO2/en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.titleRelativistic Real-Time Methodsen_US
dc.type.versionacceptedVersionen_US
dc.typeChapteren_US
dc.typeBokkapittelen_US


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel