Deflation techniques in quantum chemistry: Excited states from ground states

Autor:	Marco Martínez González, Ramón Alain Miranda-Quintana
Rok vydání:	2013
Předmět:	Chemistry Hartree–Fock method Condensed Matter Physics Atomic and Molecular Physics and Optics symbols.namesake Variational principle Quantum mechanics Excited state symbols Density functional theory Physical and Theoretical Chemistry Hamiltonian (quantum mechanics) Ground state Quantum Basis set
Zdroj:	International Journal of Quantum Chemistry. 113:2478-2488
ISSN:	0020-7608
DOI:	10.1002/qua.24486
Popis:	Applications of deflation techniques to the study of excited states of quantum systems are analyzed. It is demonstrated how these methods allow us to transform the excited state problem of one Hamiltonian, into the ground state problem of an auxiliary one. As an example, potential application in the density functional treatment of excited states is discussed. The inclusion of approximations in this scheme, such as the solution of the proposed model within a finite basis set is discussed. An extension of the Hartree‐Fock (HF) method to excited states is presented. This new treatment includes previous self consistent field extensions to excited states and provides us with a way to obtain the HF extension to excited states of any ground state method. These results make the excited states of a system accessible through all ground state theoretical techniques. V C 2013 Wiley Periodicals, Inc.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c6e315b88b5e77c08e36e02379d59436 https://doi.org/10.1002/qua.24486 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
Nepřihlášeným uživatelům se plný text nezobrazuje	K zobrazení výsledku je třeba se přihlásit.