Ground State Density Functional Theory: Applications
ORAL · Q13 ·
Presentations
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Polarizabilities and Hyperpolarizabilities of Hydrogen Chains: Is Self-Interaction Correction the Key?
ORAL
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Authors
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A. Ruzsinszky
- Dept. of Physics, Tulane U., New Orleans LA 70118
- Dept. of Physics,Tulane U.
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John P. Perdew
- Dept. of Physics, Tulane U., New Orleans LA 70118
- Dept. of Physics,Tulane U.
- Department of Physics and Quantum Theory Group, Tulane University
- Department. of Physics and Quantum Theory Group, Tulane University, New Orleans, LA 70118
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G.I. Csonka
- Dept. of Chemistry, Budapest U. of Technology and Economics
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G.E. Scuseria
- Dept. of Chemistry, Rice U.
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O.A. Vydrov
- Dept. of Chemistry, MIT
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Improved Description of Stereoelectronic Effects Using Semi-local Density Functional Theory
ORAL
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Authors
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Gabor I. Csonka
- Dept. of Chemsitry, Budapest U. of Technology and Economics, Budapest, Hungary
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John P. Perdew
- Dept. of Physics, Tulane U., New Orleans LA 70118
- Dept. of Physics,Tulane U.
- Department of Physics and Quantum Theory Group, Tulane University
- Department. of Physics and Quantum Theory Group, Tulane University, New Orleans, LA 70118
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A. Ruzsinszky
- Dept. of Physics, Tulane U., New Orleans LA 70118
- Dept. of Physics,Tulane U.
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Approximations in local hybrid density functionals
ORAL
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Authors
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Benjamin Janesko
- Rice University
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Gustavo Scuseria
- Rice Unveristy
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The role of middle-range Hartree-Fock-type exchange in hybrid functionals
ORAL
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Authors
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Thomas Henderson
- Rice University
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Artur Izmaylov
- Rice University
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Gustavo Scuseria
- Rice University
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Andreas Savin
- Universite Pierre et Marie Curie
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Molecular Crystals, a test system for weak bonding.
ORAL
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Authors
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Bernard Delley
- Paul-Scherrer-Institut, Switzerland
- Paul Scherrer Institut Switzerland
- Paul Scherrer Institut, Villigen Switzerland
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Teodora Todorova
- Paul Scherrer Institut Switzerland
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Surface Stress and Energy of Metal Nanoclusters
ORAL
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Authors
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Igor Vasiliev
- Department of Physics, New Mexico State University; Las Cruces, New Mexico 88003
- New Mexico State University
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Bharat Medasani
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Young Ho Park
- New Mexico State University
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Applying Density Functional Theory for Atomic Vacancies in Solids
ORAL
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Authors
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Xiaolan Zhou
- Dept. of Physics, Tulane U., New Orleans, LA 70118
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John P. Perdew
- Dept. of Physics, Tulane U., New Orleans LA 70118
- Dept. of Physics,Tulane U.
- Department of Physics and Quantum Theory Group, Tulane University
- Department. of Physics and Quantum Theory Group, Tulane University, New Orleans, LA 70118
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Generalized LDA$+$U$+$V functional in DFT calculations for covalent systems
ORAL
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Authors
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Vivaldo Campo
- Chemical Engineering and Materials Science Department, University of Minnesota, Minneapolis, MN 55455, USA
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Matteo Cococcioni
- Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455 - 0132, U.S.A.
- Chemical Engineering and Materials Science Department, University of Minnesota, Minneapolis, MN 55455, USA
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Comparative Study of the Performance of DFT B3PW91 for the Prediction of Electronic Properties of Molecules
ORAL
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Authors
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Jasma Batham
- Louisiana Tech University
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Pedro Derosa
- Louisiana Tech University
- Louisiana Tech University/Grambling State University
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Relativistic Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for Vanadyl Acetyl Acetonate and Copper Acetyl Acetonate
ORAL
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Authors
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Laxman Mainali
- Department of Physics, SUNY at Albany
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Indra Sahu
- Department of Physics, SUNY at Albany
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Keith Earle
- Department of Physics, SUNY at Albany
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ABSTRACT WITHDRAWN
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Functional minimization scheme for first-principles electronic structure calculations with bi-orthogonal interpolating wavelets
ORAL
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Authors
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William Garber
- Brookhaven National Laboratory
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Dmitri Volja
- Brookhaven National Laboratory
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Wei Ku
- Brookhaven National Laboratory
- Condensed Matter Physics \& Materials Science Department, Brookhaven National Laboratory, NY, USA
- BNL
- CMPMSD, Brookhaven National Lab; Physics Department, State University of New York, Stony Brook
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An implementation of LDA+DMFT within the PAW framework: Application to SrVO3.
ORAL
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Authors
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Bernard Amadon
- CEA Bruyeres le Chatel, DPTA, France
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Frank Lechermann
- University of Hamburg, Germany
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Antoine Georges
- Ecole Polytechnique, CNRS, France
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