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000185749 0247_ $$2doi$$a10.1103/PhysRevA.90.032511
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000185749 1001_ $$0P:(DE-HGF)0$$aLathiotakis, Nektarios N.$$b0$$eCorresponding Author
000185749 245__ $$aLocal reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
000185749 260__ $$aCollege Park, Md.$$bAPS$$c2014
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000185749 520__ $$aWe propose a scheme to bring reduced-density-matrix-functional theory into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately static and left-right correlation effects in molecules and keeping the good computational performance of DFT-based schemes. The key ingredient is to relax the requirement that the local potential is the functional derivative of the energy with respect to the density. Instead, we propose to restrict the search for the approximate natural orbitals within a domain where these orbitals are eigenfunctions of a single-particle Hamiltonian with a local effective potential. In this way, fractional natural occupation numbers are accommodated into Kohn-Sham equations allowing for the description of molecular dissociation without breaking spin symmetry. Additionally, our scheme provides a natural way to connect an energy eigenvalue spectrum to the approximate natural orbitals and this spectrum is found to represent accurately the ionization potentials of atoms and small molecules.
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000185749 7001_ $$0P:(DE-HGF)0$$aGidopoulos, Nikitas I.$$b3
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000185749 9132_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$aDE-HGF$$bForschungsbereich Energie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
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000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nature11770
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.136.B864
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.140.A1133
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.109.246402
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1098/rsta.2012.0476
000185749 999C5 $$1R. G. Parr$$2Crossref$$oR. G. Parr Density Functional Theory of Atoms and Molecules 1989$$tDensity Functional Theory of Atoms and Molecules$$y1989
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1430255
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1582839
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1904585
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4755818
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.26.5445
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1007/s002140050307
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.12.2111
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/0375-9601(84)91034-X
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.81.866
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1080/00268970110070243
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1906203
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.79.040501
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.82.052502
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2998201
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.77.032509
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/qua.20858
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2135289
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.3582792
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.78.201103
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.79.022504
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1524/zpch.2010.6118
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.110.116403
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.94.233002
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/jcc.21225
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.comptc.2012.09.001
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.90.317
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.14.36
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/RevModPhys.80.3
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.80.052510
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1562197
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/qua.24069
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4728156
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.83.5459
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2194546
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1381013
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.85.052508
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.83.045105
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.430509
000185749 999C5 $$1E. R. Davidson$$2Crossref$$oE. R. Davidson Reduced Density Matrices in Quantum Chemistry 1976$$tReduced Density Matrices in Quantum Chemistry$$y1976
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4773581
000185749 999C5 $$1C. Filippi$$2Crossref$$oC. Filippi Recent Developments and Applications of Density Functional Theory 1996$$tRecent Developments and Applications of Density Functional Theory$$y1996
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/0022-4073(65)90072-5
000185749 999C5 $$1M. J. Frisch$$2Crossref$$oM. J. Frisch Gaussian09 Revision A.02 2009$$tGaussian09 Revision A.02$$y2009
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.110.146403
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.464913
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.85.032504
000185749 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.18.7165
000185749 999C5 $$1R. Dreizler$$2Crossref$$9-- missing cx lookup --$$a10.1007/978-3-642-86105-5$$y1990