Strongly orthogonal geminals and group functions: size extensive and

Agnes Szabados

Description

Strongly orthogonal geminals and group functions: size-extensive and variational reference states Peter R. Surjan, Agnes Szabados, and Zoltan Rolik Laboratory of Theoretical Chemistry, Eotvos University, Budapest, Hungary 3rd International meeting : ”Mathematical Methods for Ab Initio Quantum Chemistry” 19-20 October 2007 Laboratoire J.A. Dieudonne CNRS et Universite de Nice - Sophia-Antipolis

• q? ?


• group functions


• universite de nice - sophia-antipolis


• mathematical methods


• initio quantum


• quantum chemistry

Sujets

• Szabados
• Quantum chemistry

Informations

• Publié par: pefav
• Nombre de lectures: 15
• Langue: English

Extrait

Stronglyorthogonalgeminalsand groupfunctions:size-extensiveand variationalreferencestates Pe´terR.Surja´n,A ´ gnesSzabados, andZolta´nRolik LaboratoryofTheoreticalChemistry,Eo¨tvo¨sUniversity, Budapest,Hungary 3 rd Internationalmeeting:” MathematicalMethodsforAbInitio QuantumChemistry” 19-20October2007 LaboratoireJ.A.Dieudonne´CNRSetUniversite´deNice -Sophia-Antipolis

.I .II .III CONTENT Natureandpropertiesofgeminal- typewavefunctions Improvinggeminalwavefunctions GroupfunctionsandthetheFLMO approach

INTRODUCTION Centralproblemsofquantum chemistry: .i .ii Smalldifferencesoflargenumbers Lackofsimplethoughreliable models —geminals