Focus Session: New Frontiers in Electronic Structure Theory III
FOCUS · P28
Presentations
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Advances in Orbital-Free Density Functional Theory: Physics and Algorithms
COFFEE_KLATCH · Invited
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Authors
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Emily Carter
Princeton University
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Charge-transfer excited states using a constrained density functional method
ORAL
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Authors
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Marco Olguin
University of Texas at El Paso
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Rajendra Zope
University of Texas at El Paso
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Tunna Baruah
University of Texas at El Paso
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Phase-Space Density Functional Theory: A Quasiclassical Approach
ORAL
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Authors
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Izabela Raczkowska
Hunter College, City University of New York
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Arun Rajam
City University of New York
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Neepa Maitra
Hunter College, CUNY, City University of New York and Hunter College
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The unreasonable accuracy of asymptotic expansions: Why density functional theory works
ORAL
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Authors
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Kieron Burke
University of California, Irvine
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Attila Cangi
University of California, Irvine
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Donghyung Lee
University of California, Irvine
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Peter Elliott
University of California, Irvine
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Non-Koopmans correction to the convexity and inaccuracy of orbital levels in local and semilocal density-functional theories
ORAL
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Authors
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Ismaila Dabo
University Paris Est, Paris-Est University
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Andrea Ferretti
DMSE, Massachusetts Institute of Technology, MIT
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Nicolas Poilvert
MIT
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Nicola Marzari
MIT, Massachusetts Institute of Technology, DMSE, Massachusetts Institute of Technology, Department of Materials Science and Engineering, MIT, DMSE MIT
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science, University of Minnesota, CEMS, University of Minnesota, University of Minnesota
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New models for mixing wavefunctions with density functional theory
COFFEE_KLATCH · Invited
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Authors
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Gustavo Scuseria
Rice University
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Implicit solvent model for density functional theory calculations
ORAL
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Authors
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Hatem Helal
Cavendish Laboratory, University of Cambridge
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Mike C. Payne
Cavendish Laboratory, University of Cambridge
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A.A. Mostofi
Department of Physics and Materials, Imperial College London, The Thomas Young Centre, Imperial College, London, Imperial College London, The Thomas Young Centre, Imperial College London, Thomas Young Centre, Imperial College London
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Transition densities in time-dependent density functional theory
ORAL
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Authors
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Yonghui Li
Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211
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Carsten A. Ullrich
University of Missouri - Columbia, Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA, Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, Dept. of Physics and Astronomy, University of Missouri, Columbia, MO 65211
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Multi-domain decomposition method for real-time propagation of wave function
ORAL
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Authors
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Vladimir Goncharov
Vanderbilt University
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Kalman Varga
Vanderbilt University, Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, Vanderbilt University Department of Physics and Astronomy
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Orbital magnetoelectric response of insulating crystals
ORAL
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Authors
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Andrei Malashevich
UC Berkeley
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Ivo Souza
UC Berkeley
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Sinisa Coh
Rutgers University
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David Vanderbilt
Rutgers University, Department of Physics and Astronomy, Rutgers University
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