Developments of DFT from Quantum to Statistical Mechanics (II)
FOCUS · C02
Presentations
-
Finite Temperature Phase Diagrams by Nested Sampling
Invited
–
Presenters
-
Michael Payne
Univ of Cambridge, University of Cambridge
Authors
-
Robert Baldock
EPFL
-
Livia Bartok-Partay
University of Reading, University of Reading United Kingdom
-
Albert Bartok-Partay
STFC Rutherford Appleton Laboratory
-
Gabor Csanyi
Engineering Department, Cambridge University, University of Cambridge, Engineering Dept., Cambridge University
-
Michael Payne
Univ of Cambridge, University of Cambridge
-
-
Rocksalt or cesium chloride? Investigating the relative stability of the cesium halide structures with Random Phase Approximation based methods
ORAL
–
Presenters
-
Niraj Nepal
Physics, Temple Univ
Authors
-
Niraj Nepal
Physics, Temple Univ
-
Jefferson Bates
Chemistry, Appalachian State Univ, Appalachian State Univ
-
Adrienn Ruzsinszky
Physics, Temple University, Physics, Temple Univ, Temple University
-
-
Understanding the role of image charges in mean field theories of ionic solutions.
ORAL
–
Presenters
-
Francisco Solis
Mathematical and Natural Sci., Arizona State Univ
Authors
-
Francisco Solis
Mathematical and Natural Sci., Arizona State Univ
-
-
Deorbitalization of meta-GGA exchange correlation functionals
ORAL
–
Presenters
-
Daniel Mejia-Rodriguez
Department of Physics, University of Florida
Authors
-
Daniel Mejia-Rodriguez
Department of Physics, University of Florida
-
Sam Trickey
Department of Physics, University of Florida, Physics, Quantum Theory Project, Univ of Florida, Physics, Univ of Florida
-
-
The general-purpose SCAN meta-GGA for ferroelectric materials
ORAL
–
Presenters
-
Yubo Zhang
Tulane Univ, Department of Physics and Engineering Physics, Tulane University
Authors
-
Yubo Zhang
Tulane Univ, Department of Physics and Engineering Physics, Tulane University
-
Jianwei Sun
Tulane Univ, Physics and Engineering Physics, Tulane Univ, Physics and Engineering Physics, Tulane University, Physics, Tulane University, Department of Physics and Engineering Physics, Tulane University
-
John Perdew
Department of Physics, Temple University, Temple Univ, Temple University, Physics, Temple Univ
-
Xifan Wu
Department of Physics, Temple Univ, Physics, Temple Univ, Department of Physics, Temple University, Temple Univ, Physics, Temple University
-
-
Liquid drops on surfaces: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling
Invited
–
Presenters
-
Andrew Archer
Department of Mathematical Sciences, Loughborough University
Authors
-
Andrew Archer
Department of Mathematical Sciences, Loughborough University
-
-
Accurate Parametrization of the Non-Interacting Kinetic Energy of the Thermal Uniform Gas
ORAL
–
Presenters
-
Kevin Yang
Univ of California - Irvine
Authors
-
Kevin Yang
Univ of California - Irvine
-
Kieron Burke
Physics and Chemistry, Univ of California - Irvine, Chemistry, Univ of California - Irvine, University of California Irvine, Chemistry, University of California, Chemistry, University of California, Irvine, University of California, Irvine, Univ of California - Irvine, Department of Chemistry, University of California-Irvine
-
-
Trivial Crossing Problem in FSSH: dissection of different methods on a weakly coupled spirobifluorene
ORAL
–
Presenters
-
Parmeet Nijjar
Chemistry, Univ of Southern California
Authors
-
Parmeet Nijjar
Chemistry, Univ of Southern California
-
Tammie Nelson
Los Alamos Natl Lab, Los Alamos National Laboratory
-
Sebastian Fernandez Alberti
Universidad Nacional de Quilmes, Department of Science and Technology, National University of Quilmes
-
Sergei Tretiak
Los Alamos Natl Lab, Los Alamos National Lab, Los Alamos National Laboratory, Physics and Chemistry of Materials, Los Alamos National Laboratory
-
Oleg Prezhdo
Chemistry, Univ of Southern California, chemistry, Univ of Southern California
-
-
Non-Adiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density Functional Theory
ORAL
–
Presenters
-
Niklas Dittmann
Institute for Theory of Statistical Physics, RWTH Aachen University
Authors
-
Niklas Dittmann
Institute for Theory of Statistical Physics, RWTH Aachen University
-
Janine Splettstoesser
Department of Microtechnology and Nanoscience (MC2), Chalmers University of Technology, MC2, Chalmers University of Technology, Department of Microtechnology and Nanoscience MC2, Chalmers University of Technology
-
Nicole Helbig
Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich
-
-
Reliable prediction of the reaction barrier height with HF-DFT
ORAL
–
Presenters
-
Suhwan Song
Yonsei Univ
Authors
-
Suhwan Song
Yonsei Univ
-
Eunji Sim
Yonsei Univ
-
Kieron Burke
Physics and Chemistry, Univ of California - Irvine, Chemistry, Univ of California - Irvine, University of California Irvine, Chemistry, University of California, Chemistry, University of California, Irvine, University of California, Irvine, Univ of California - Irvine, Department of Chemistry, University of California-Irvine
-
-
Why Do Hybrid Density Functionals and Meta-GGAs Improve the Band Gaps of Solids in Generalized Kohn-Sham Theory?
ORAL
–
Presenters
-
John Perdew
Department of Physics, Temple University, Temple Univ, Temple University, Physics, Temple Univ
Authors
-
John Perdew
Department of Physics, Temple University, Temple Univ, Temple University, Physics, Temple Univ
-