000280500 001__ 280500
000280500 005__ 20210129221339.0
000280500 037__ $$aFZJ-2016-00268
000280500 041__ $$aEnglish
000280500 1001_ $$0P:(DE-Juel1)144936$$aHelbig, Nicole$$b0$$eCorresponding author$$ufzj
000280500 1112_ $$aCFEL Seminar$$cHamburg$$wGermany
000280500 245__ $$aLocal reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations$$f2016-05-27 -
000280500 260__ $$c2015
000280500 3367_ $$0PUB:(DE-HGF)31$$2PUB:(DE-HGF)$$aTalk (non-conference)$$btalk$$mtalk$$s1453705866_6242$$xInvited
000280500 3367_ $$033$$2EndNote$$aConference Paper
000280500 3367_ $$2DataCite$$aOther
000280500 3367_ $$2DINI$$aOther
000280500 3367_ $$2BibTeX$$aINPROCEEDINGS
000280500 3367_ $$2ORCID$$aLECTURE_SPEECH
000280500 502__ $$cMax Planck Institute for the Structure and Dynamics of Matter
000280500 520__ $$aDespite of the great advances in density-functional based schemes for calculating structural and dynamical properties in the last decade, we still lack an exchange-correlation functional which can simultaneously describe equilibrium properties and the breaking and formation of bonds. At the same time, schemes based on either many-body perturbation theory or reduced density matrix functional theory (RDMFT) suffer from their high computational cost. Here, we present a novel idea that builds on the knowledge acquired in RDMFT to construct a density-functional scheme which accurately incorporates static correlation effects. Within this scheme the natural orbitals, i.e. the eigenfunctions of the one-body density matrix, are constrained to be solutions of a single-particle Schrödinger equation with a local effective potential. This provides a natural way to connect an energy eigenvalue spectrum to the natural orbitals. This energy spectrum is found to reproduce the ionization potentials of different atoms and molecules very well. In addition, the dissociation limit of diatomic molecules is well described without the need to break any spin symmetry, i.e. this attractive feature of RDMFT is preserved. Due to the additional constraint the natural orbitals are only approximately determined which leads to differences between the unconstrained and the approximate natural orbitals with the latter being similar to the Kohn-Sham orbitals from a local density approximation. This suggests that a mixed density/density-matrix scheme can be developed which takes the best from both theories: the low computational cost and accurate description of equilibrium geometries from density functional theory and the accurate description of static correlation from reduced density-matrix functional theory.
000280500 536__ $$0G:(DE-HGF)POF3-142$$a142 - Controlling Spin-Based Phenomena (POF3-142)$$cPOF3-142$$fPOF III$$x0
000280500 536__ $$0G:(DE-HGF)POF3-143$$a143 - Controlling Configuration-Based Phenomena (POF3-143)$$cPOF3-143$$fPOF III$$x1
000280500 536__ $$0G:(GEPRIS)192610994$$aDD000247 - Ab initio description of double and charge transfer excitations (192610994)$$c192610994$$x2
000280500 909CO $$ooai:juser.fz-juelich.de:280500$$pVDB
000280500 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)144936$$aForschungszentrum Jülich GmbH$$b0$$kFZJ
000280500 9131_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
000280500 9131_ $$0G:(DE-HGF)POF3-143$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Configuration-Based Phenomena$$x1
000280500 9141_ $$y2015
000280500 915__ $$0StatID:(DE-HGF)0550$$2StatID$$aNo Authors Fulltext
000280500 920__ $$lyes
000280500 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x0
000280500 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x1
000280500 980__ $$atalk
000280500 980__ $$aVDB
000280500 980__ $$aUNRESTRICTED
000280500 980__ $$aI:(DE-Juel1)PGI-1-20110106
000280500 980__ $$aI:(DE-Juel1)IAS-1-20090406
000280500 981__ $$aI:(DE-Juel1)IAS-1-20090406