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
-