Focus Session: DFT V: Partitioning and Embedding Theories; Finite-Temperature
FOCUS · P35 ·
Presentations
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Exactly Embedded Density Functional Theory for Modeling Chemical Reactions
COFFEE_KLATCH · Invited
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Authors
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Thomas Miller
- California Institute of Technology
- California Insitute of Technology
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Exactly embedded DFT for the efficient simulation of large systems
ORAL
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Authors
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Taylor Barnes
- California Institute of Technology
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Jason Goodpaster
- California Institute of Technology
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Thomas Miller
- California Institute of Technology
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A unified quantum mechanics embedding theory for materials and molecules
ORAL
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Authors
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Chen Huang
- Department of Physics, Princeton University, Princeton, New Jersey 08544, USA
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Michele Pavone
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
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Emily Carter
- Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
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Multi-level partitioning using embedded density functional theory
ORAL
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Authors
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Jason Goodpaster
- California Institute of Technology
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Taylor Barnes
- California Institute of Technology
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Thomas Miller
- California Institute of Technology
- California Insitute of Technology
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Partition Density Functional Theory
COFFEE_KLATCH · Invited
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Authors
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Adam Wasserman
- Purdue University Department of Chemistry and Department of Physics
- Purdue University
- Department of Chemistry, Purdue University
- Purdue Universtiy
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Finding Partition Potentials
ORAL
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Authors
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Jonathan Nafziger
- Department of Physics, Purdue University
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Morrel Cohen
- Department of Physics and Astronomy, Rutgers University and Department of Chemistry, Princeton UniVersity
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Adam Wasserman
- Purdue University Department of Chemistry and Department of Physics
- Purdue University
- Department of Chemistry, Purdue University
- Purdue Universtiy
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Temperature dependence of Thomas-Fermi errors
ORAL
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Authors
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Aurora Pribram-Jones
- Department of Chemistry, University of California, Irvine
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Kieron Burke
- Departments of physics and chemistry, University of California, Irvine
- University of California, Irvine
- Department of Chemistry, University of California, 1102 Natural Sciences 2, Irvine, California 92697-2025, USA
- Departments of Physics and Chemistry, University of California, Irvine
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Exact Conditions in Finite-Temperature Density-Functional Theory
ORAL
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Authors
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S. Pittalis
- Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA
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C.R. Proetto
- Centro Atomico Bariloche and Instituto Balseiro, 8400 S. C. de Bariloche, Argentina
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A. Floris
- Department of Physics, King's College London, London, Strand WC2R 2LS, United Kingdom
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A. Sanna
- Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany
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C. Bersier
- Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany
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K. Burke
- Department of Chemistry, University of California, Irvine, CA 92697, USA
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E.K.U. Gross
- Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany
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Systematic Results in Finite Temperature DFT
ORAL
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Authors
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Tamas Gal
- Department of Physics, University of Florida
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James Dufty
- Department of Physics, University of Florida
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Finite Temperature Scaling of the Free Energy Density Functional
ORAL
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Authors
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James Dufty
- Department of Physics, University of Florida
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Valentin V. Karasiev
- Department of Physics, University of Florida
- Quantum Theory Project, Physics Dept. U. Florida
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S.B. Trickey
- QTP, Physics and Chemistry, U. Florida
- Department of Physics, University of Florida
- Quantum Theory Project, Physics \& Chemistry, U. Florida
- University of Florida
- Quantum Theory Project, Physics Dept. U. Florida
- Quantum Theory Project, University of Florida
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Construction of Generalized Gradient Approximation Free Energy Density Functionals
ORAL
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Authors
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S.B. Trickey
- QTP, Physics and Chemistry, U. Florida
- Department of Physics, University of Florida
- Quantum Theory Project, Physics \& Chemistry, U. Florida
- University of Florida
- Quantum Theory Project, Physics Dept. U. Florida
- Quantum Theory Project, University of Florida
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Valentin Karasiev
- QTP, Physics and Chemistry, U. Florida
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Travis Sjostrom
- QTP, Physics and Chemistry, U. Florida
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