Electronic Structure Methods IV
ORAL · T24 ·
Presentations
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Reduced Density-Matrix Functional Theory: correlation and spectroscopy
ORAL
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Authors
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Stefano Di Sabatino
- Laboratoire de Physique Th\'eorique, CNRS, IRSAMC, Universit\'e Paul Sabatier, Toulouse, France and European Theoretical Spectroscopy Facility
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Arjan Berger
- Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universite Paul Sabatier, CNRS, Toulouse, France and European Theoretical Spectroscopy Facility
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Lucia Reining
- Laboratoire des Solides Irradi\'es, Ecole Polytechnique, CNRS, CEA-DSM, Palaiseau, France and European Theoretical Spectroscopy Facility
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Pina Romaniello
- Laboratoire de Physique Th\'eorique, CNRS, IRSAMC, Universit\'e Paul Sabatier, Toulouse, France and European Theoretical Spectroscopy Facility
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A problem with the stress theorem commonly used in DFT codes
ORAL
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Authors
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Don Nicholson
- Department of Physics, University of North Carolina Asheville
- University of North Carolina Asheville
- University of North Carolina at Asheville
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Predictive DFT$+$U Methods for Small Molecule Binding in MOF-74
ORAL
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Authors
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Gregory Mann
- Dept. of Chemistry, UC Berkeley
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Kyuho Lee
- Department of Chemical \& Biomolecular Engineering, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab
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Matteo Cococcioni
- Institute of Materials, \'Ecole polytechnique f\'ed\'erale de Lausanne
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Berend Smit
- Departments of Chemistry and Chemical \& Biomolecular Engineering, UC Berkeley
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Jeffrey Neaton
- Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, UC Berkeley
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Density versus spin-density functional in DFT+U and DFT+DMFT
ORAL
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Authors
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Hyowon Park
- University of Illionis at Chicago
- University of Illinois at Chicago
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Andrew Millis
- Columbia University
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Chris Marianetti
- Columbia University
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The Hubbard Dimer: A Complete DFT Solution to a Many-Body Problem
ORAL
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Authors
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Justin Smith
- Univ of California - Irvine
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Diego Carrascal
- Universidad de Oviedo
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Jaime Ferrer
- Universidad de Oviedo
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Kieron Burke
- Univ of California - Irvine
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Development of a DFT$+$DMFT method using multi-orbital impurity solver
ORAL
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Authors
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Mancheon Han
- Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University
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Hyungju Oh
- Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University
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Choong-ki Lee
- Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University
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Hyoung Joon Choi
- Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University
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Nonorthogonal generalized hybrid Wannier functions for linear scaling DFT simulations of surfaces and interfaces
ORAL
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Authors
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Andrea Greco
- Imperial College London
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Arash Mostofi
- Imperial College London
- Imperial College London, Departments of Materials and Physics, London SW7 2AZ and the Thomas Young Centre for Theory and Simulation of Materials, UK
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John Freeland
- Advanced Photon Source, Argonne National Laboratory
- Argonne National Laboratory
- Advanced Photon Source, Argonne National Lab, Argonne, IL
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Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations
ORAL
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Authors
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William Dawson
- Univ of California - Davis
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Francois Gygi
- Department of Computer Science, University of California, Davis
- Univ of California - Davis
- University of California Davis
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Speeding up DFT: A faster method for integrating band energy in SCF cycles
ORAL
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Authors
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Matthew M. Burbidge
- Brigham Young University
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Jeremy J. Jorgensen
- Brigham Young University
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Conrad W. Rosenbrock
- Brigham Young University
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Derek C. Thomas
- University of Texas at Austin
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Bret C. Hess
- Brigham Young University
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Rodney W. Forcade
- Brigham Young University
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Stefano Curtarolo
- Duke University Center for Materials Genomics
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Gus L. W. Hart
- Brigham Young University
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Efficient parameter-free calculation of absorption spectra for insulators, semiconductors and metals from time-dependent current DFT
ORAL
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Authors
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Jan A. Berger
- Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier, CNRS \& European Theoretical Spectroscopy Facility
- LCPQ - IRSAMC, Universit\'e de Toulouse III - Paul Sabatier, CNRS, Toulouse, France and European Theoretical Spectroscopy Facility
- LCPQ, IRSAMC, University Toulouse III - Paul Sabatier, CNRS, France and European Theoretical Spectroscopy Facility
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Gauge invariant calculation of magnetic properties from time-dependent current DFT
ORAL
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Authors
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Nathaniel Raimbault
- Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier, CNRS \& European Theoretical Spectroscopy Facility
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Paul L. de Boeij
- Scientific Computing \& Modeling NV, Vrije Universiteit, Theoretical Chemistry
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Pina Romaniello
- Laboratoire de Physique Th\'{e}orique, CNRS, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier \& European Theoretical Spectroscopy Facility
- LPT, CNRS, IRSAMC, University Toulouse III - Paul Sabatier, France and European Theoretical Spectroscopy Facility
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Jan A. Berger
- Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier, CNRS \& European Theoretical Spectroscopy Facility
- LCPQ - IRSAMC, Universit\'e de Toulouse III - Paul Sabatier, CNRS, Toulouse, France and European Theoretical Spectroscopy Facility
- LCPQ, IRSAMC, University Toulouse III - Paul Sabatier, CNRS, France and European Theoretical Spectroscopy Facility
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Accurate Energies and Orbital Description in Semi-Local Kohn-Sham DFT
ORAL
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Authors
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Alexander Lindmaa
- Linkoping University
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Stephan Kuemmel
- University of Bayreuth
- Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth
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Rickard Armiento
- Linkoping University
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Understanding Density Functional Theory (DFT) and Completing it in Practice
ORAL
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Authors
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Diola Bagayoko
- Southern Univ \& A\&M Coll
- Southern University and A\&M College
- Southern Univ \& A\&M College
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Elimination of the fractional dissociation problem in Kohn-Sham DFT using the ensemble-generalization approach
ORAL
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Authors
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Eli Kraisler
- Department of Materials and Interfaces, Weizmann Institute of Science, Israel
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Leeor Kronik
- Weizmann Institute of Science
- Department of Materials and Interfaces, Weizmann Institute of Science, Israel
- Department of Materials and Interfaces, Weizmann Institute of Science
- Weizmann Institute of Science, Rehovoth, IL
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Representability of Bloch states on Projector-augmented-wave (PAW) basis sets
ORAL
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Authors
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Luis Agapito
- Univ of North Texas and Duke Univ
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Andrea Ferretti
- S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy
- CNR-NANO S3 Center, Istituto Nanoscienze, I-41125, Modena, Italy
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Stefano Curtarolo
- Duke University
- Duke Univ
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Marco Buongiorno Nardelli
- University of North Texas
- Univ of North Texas
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