Quadratic response functions in the time-dependent four-component Hartree-Fock approximation
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
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.
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
IdentifiersURN: urn:nbn:se:kth:diva-198795DOI: 10.1063/1.1785774ISI: 000224146300005PubMedID: 15446908ScopusID: 2-s2.0-7244236480OAI: oai:DiVA.org:kth-198795DiVA: diva2:1058931
QC 201612222016-12-212016-12-212016-12-22Bibliographically approved