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Quadratic response functions in the time-dependent four-component Hartree-Fock approximation
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 13, 6145-6154 p.Article in journal (Refereed) Published
Abstract [en]

The implementation of quadratic response function in the four-component Hartree-Fock approximation was discussed. It was implemented based on the Dirac-Coulomb Hamiltonian. The second-order response function enabled the calculation of non-linear, time-dependent, corrections of the molecular polarization and magnetization. The first order response function was determined to evaluate the second-order response function.

Place, publisher, year, edition, pages
2004. Vol. 121, no 13, 6145-6154 p.
Keyword [en]
Computational methods, Electronic structure, Hamiltonians, Molecular dynamics, Optimization, Perturbation techniques, Photons, Probability density function, Quadratic programming, Quantum theory, Random processes, Resonance, Second harmonic generation, Coulomb repulsion, Electron transfer, Response functions, Wave functions, Approximation theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198795DOI: 10.1063/1.1785774ISI: 000224146300005PubMedID: 15446908Scopus ID: 2-s2.0-7244236480OAI: oai:DiVA.org:kth-198795DiVA: diva2:1058931
Note

QC 20161222

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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