001     280500
005     20210129221339.0
037 _ _ |a FZJ-2016-00268
041 _ _ |a English
100 1 _ |a Helbig, Nicole
|0 P:(DE-Juel1)144936
|b 0
|e Corresponding author
|u fzj
111 2 _ |a CFEL Seminar
|c Hamburg
|w Germany
245 _ _ |a Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
|f 2016-05-27 -
260 _ _ |c 2015
336 7 _ |a Talk (non-conference)
|b talk
|m talk
|0 PUB:(DE-HGF)31
|s 1453705866_6242
|2 PUB:(DE-HGF)
|x Invited
336 7 _ |a Conference Paper
|0 33
|2 EndNote
336 7 _ |a Other
|2 DataCite
336 7 _ |a Other
|2 DINI
336 7 _ |a INPROCEEDINGS
|2 BibTeX
336 7 _ |a LECTURE_SPEECH
|2 ORCID
502 _ _ |c Max Planck Institute for the Structure and Dynamics of Matter
520 _ _ |a Despite 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.
536 _ _ |a 142 - Controlling Spin-Based Phenomena (POF3-142)
|0 G:(DE-HGF)POF3-142
|c POF3-142
|f POF III
|x 0
536 _ _ |a 143 - Controlling Configuration-Based Phenomena (POF3-143)
|0 G:(DE-HGF)POF3-143
|c POF3-143
|f POF III
|x 1
536 _ _ |0 G:(GEPRIS)192610994
|x 2
|c 192610994
|a DD000247 - Ab initio description of double and charge transfer excitations (192610994)
909 C O |o oai:juser.fz-juelich.de:280500
|p VDB
910 1 _ |a Forschungszentrum Jülich GmbH
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)144936
913 1 _ |a DE-HGF
|l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)
|1 G:(DE-HGF)POF3-140
|0 G:(DE-HGF)POF3-142
|2 G:(DE-HGF)POF3-100
|v Controlling Spin-Based Phenomena
|x 0
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
|b Energie
913 1 _ |a DE-HGF
|l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)
|1 G:(DE-HGF)POF3-140
|0 G:(DE-HGF)POF3-143
|2 G:(DE-HGF)POF3-100
|v Controlling Configuration-Based Phenomena
|x 1
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
|b Energie
914 1 _ |y 2015
915 _ _ |a No Authors Fulltext
|0 StatID:(DE-HGF)0550
|2 StatID
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)PGI-1-20110106
|k PGI-1
|l Quanten-Theorie der Materialien
|x 0
920 1 _ |0 I:(DE-Juel1)IAS-1-20090406
|k IAS-1
|l Quanten-Theorie der Materialien
|x 1
980 _ _ |a talk
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)PGI-1-20110106
980 _ _ |a I:(DE-Juel1)IAS-1-20090406
981 _ _ |a I:(DE-Juel1)IAS-1-20090406


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