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Vlček, Vojtěch, Steinle-Neumann, Gerd, Leppert, Linn, Armiento, Rickard, Kümmel, Stephan (2015) Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional. Physical Review B, 91 (3) doi:10.1103/physrevb.91.035107

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Reference TypeJournal (article/letter/editorial)
TitleImproved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
JournalPhysical Review B
AuthorsVlček, VojtěchAuthor
Steinle-Neumann, GerdAuthor
Leppert, LinnAuthor
Armiento, RickardAuthor
Kümmel, StephanAuthor
Year2015 (January 6)Volume91
Issue3
PublisherAmerican Physical Society (APS)
DOIdoi:10.1103/physrevb.91.035107Search in ResearchGate
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Mindat Ref. ID14236164Long-form Identifiermindat:1:5:14236164:3
GUID0
Full ReferenceVlček, Vojtěch, Steinle-Neumann, Gerd, Leppert, Linn, Armiento, Rickard, Kümmel, Stephan (2015) Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional. Physical Review B, 91 (3) doi:10.1103/physrevb.91.035107
Plain TextVlček, Vojtěch, Steinle-Neumann, Gerd, Leppert, Linn, Armiento, Rickard, Kümmel, Stephan (2015) Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional. Physical Review B, 91 (3) doi:10.1103/physrevb.91.035107
In(2015, January) Physical Review B Vol. 91 (3) American Physical Society (APS)

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Aschebrock, Thilo, Armiento, Rickard, Kümmel, Stephan (2017) Challenges for semilocal density functionals with asymptotically nonvanishing potentials. Physical Review B, 96 (7) doi:10.1103/physrevb.96.075140
Vlček, Vojtěch, de Koker, Nico, Steinle-Neumann, Gerd (2012) Electrical and thermal conductivity of Al liquid at high pressures and temperatures fromab initiocomputations. Physical Review B, 85 (18) doi:10.1103/physrevb.85.184201
Aschebrock, Thilo, Armiento, Rickard, Kümmel, Stephan (2017) Orbital nodal surfaces: Topological challenges for density functionals. Physical Review B, 95 (24) doi:10.1103/physrevb.95.245118
Makmal, Adi, Armiento, Rickard, Engel, Eberhard, Kronik, Leeor, Kümmel, Stephan (2009) Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps. Physical Review B, 80 (16) doi:10.1103/physrevb.80.161204
Armiento, R., Kümmel, S., Körzdörfer, T. (2008) Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional. Physical Review B, 77 (16) doi:10.1103/physrevb.77.165106
Karolewski, Andreas, Armiento, Rickard, Kümmel, Stephan (2013) Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives. Physical Review A, 88 (5). doi:10.1103/physreva.88.052519
Lindmaa, A., Armiento, R. (2016) Energetics of the AK13 semilocal Kohn-Sham exchange energy functional. Physical Review B, 94 (15) doi:10.1103/physrevb.94.155143
Vlček, Vojtěch, Eisenberg, Helen R., Steinle-Neumann, Gerd, Kronik, Leeor, Baer, Roi (2015) Deviations from piecewise linearity in the solid-state limit with approximate density functionals. The Journal of Chemical Physics, 142 (3). 34107pp. doi:10.1063/1.4905236
Armiento, R., Kümmel, S. (2013) Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory. Physical Review Letters, 111 (3). doi:10.1103/physrevlett.111.036402
Vlček, Vojtěch, Eisenberg, Helen R., Steinle-Neumann, Gerd, Neuhauser, Daniel, Rabani, Eran, Baer, Roi (2016) Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems. Physical Review Letters, 116 (18). doi:10.1103/physrevlett.116.186401
Leppert, Linn, Kempe, Rhett, Kümmel, Stephan (2015) Hydrogen binding energies and electronic structure of Ni–Pd particles: a clue to their special catalytic properties. Physical Chemistry Chemical Physics, 17 (39). 26140-26148 doi:10.1039/c5cp04174k
 
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