The state-specific approach to the solution of problems of electronic structure and dynamics involving excited states

Nicolaides, CA

dc.contributor.author	Nicolaides, CA	en
dc.date.accessioned	2014-03-01T01:12:24Z
dc.date.available	2014-03-01T01:12:24Z
dc.date.issued	1996	en
dc.identifier.issn	0020-7608	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12097
dc.relation.uri	http://www.scopus.com/inward/record.url?eid=2-s2.0-0346617658&partnerID=40&md5=ecc0808fc3557dbd3c84f608323a261d	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Mathematics, Interdisciplinary Applications	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	HARTREE-FOCK PROGRAM	en
dc.subject.other	MANY-ELECTRON	en
dc.subject.other	MULTIPHOTON IONIZATION	en
dc.subject.other	COMPLEX COORDINATE	en
dc.subject.other	NEGATIVE-IONS	en
dc.subject.other	COMPUTATION	en
dc.subject.other	RESONANCES	en
dc.subject.other	FIELD	en
dc.subject.other	SPECTRUM	en
dc.subject.other	WIDTHS	en
dc.title	The state-specific approach to the solution of problems of electronic structure and dynamics involving excited states	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	1996	en
heal.abstract	If, in conjunction with suitable computational methods, attention is given to the state-specific choice and optimization of function spaces, especially when studying excited states, the accuracy of the description of electronic structure and of the results of computation of properties increases, while the complexity of the many-electron problem is reduced significantly. These facts allow the consistent understanding of the interplay between major features of electronic structure acid properties or processes, as well as the practical numerical solution of computationally very demanding problems (e.g., solution of the multielectron time-dependent Schrodinger equation). This is the conclusion from a number of applications of the state-specific approach(SSA) to the analysis and calculation of stationary and nonstationary states, in the absence or presence of external electromagnetic fields. A review is given of the basic features of the various formalisms that have been employed within the SSA for the solution of problems of electronic structure and dynamics. In addition, I comment, via specific examples, on the computation of the Fermii-Sea wavefunctions for strongly mixed states and of valence-Rydberg-continuum interactions. (C) 1996 John Wiley & Sons, Inc.	en
heal.publisher	JOHN WILEY & SONS INC	en
heal.journalName	International Journal of Quantum Chemistry	en
dc.identifier.isi	ISI:A1996VE08600014	en
dc.identifier.volume	60	en
dc.identifier.issue	1	en
dc.identifier.spage	119	en
dc.identifier.epage	129	en