First-principles modeling of excited-state phenomena in materials VII: Electronic excitations: DFT and Beyond

Presentations

• Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory

  Invited

  March 4, 2020, 8:00 AM – March 4, 2020, 8:36 AM

  Presenters

  • Eran Rabani

    • University of California, Berkeley
    • Chemistry, University of California, Berkeley
    • Department of Chemistry, University of California, Berkeley

  Authors

  • Yael Cytter

    • The Hebrew University of Jerusalem

  • Eran Rabani

    • University of California, Berkeley
    • Chemistry, University of California, Berkeley
    • Department of Chemistry, University of California, Berkeley

  • Daniel Neuhauser

    • University of California, Los Angeles
    • Chemistry and Biochemistry, University of California, Los Angeles
    • Department of Chemistry and Biochemistry, University of California, Los Angeles

  • Martin Preising

    • University of Rostock

  • Ronald A. Redmer

    • University of Rostock

  • Roi Baer

    • The Hebrew University of Jerusalem
    • Fritz Haber Center of Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem
    • The HebrewUniversity of Jerusalem
    • Institute of Chemistry, The Hebrew University of Jerusalem

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• Towards a systematic multi-scale method for excitations in molecular materials in the BigDFT code

  ORAL

  March 4, 2020, 8:36 AM – March 4, 2020, 8:48 AM

  Presenters

  • Martina Stella

    • Imperial College London

  Authors

  • Martina Stella

    • Imperial College London

  • Laura E Ratcliff

    • Imperial College London

  • Luigi Genovese

    • CEA Grenoble Center, France

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• MuST: An integrated ab initio framework for the study of disordered structures

  ORAL

  March 4, 2020, 8:48 AM – March 4, 2020, 9:00 AM

  Presenters

  • Yang Wang

    • CARNEGIE MELLON UNIVERSITY
    • Carnegie Mellon Univ
    • Pittsburgh Supercomput Ctr, Carnegie Mellon University
    • Pittsburgh Supercomputing Center, Carnegie Mellon University
    • Pittsburgh Super Computing, Carnegie Mellon Univ

  Authors

  • Yang Wang

    • CARNEGIE MELLON UNIVERSITY
    • Carnegie Mellon Univ
    • Pittsburgh Supercomput Ctr, Carnegie Mellon University
    • Pittsburgh Supercomputing Center, Carnegie Mellon University
    • Pittsburgh Super Computing, Carnegie Mellon Univ

  • Markus Eisenbach

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Xianglin Liu

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Khorgolkhuu Odbadrakh

    • University of Tennessee Knoxville
    • University of Tennessee

  • Hanna Terletska

    • Middle Tennessee State Univ
    • Middle Tennessee State University
    • Department of Physics, Middle Tennessee State University

  • Ka-Ming Tam

    • Physics and Astronomy, Louisiana State University
    • Louisiana State University, Baton Rouge
    • Department of Physics, Louisiana State University

  • Yi Zhang

    • avli Institute for Theoretical Sciences, Beijing 100190, China
    • University of the Chinese Academy of Sciences
    • Kavli Institute for Theoretical Sciences, University of Chinese Academy of Sciences

  • liviu chioncel

    • Augsburg University
    • Institute of Physics, University of Augsburg
    • Chair for Theoretical Physics III, Augsburg University

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• Understanding the chemical enhancement mechanism of 2D substrate enhanced Raman Spectroscopy (2D-SERS).

  ORAL

  March 4, 2020, 9:00 AM – March 4, 2020, 9:12 AM

  Presenters

  • Kanchan Ulman

    • Natl Univ of Singapore

  Authors

  • Kanchan Ulman

    • Natl Univ of Singapore

  • Su Ying Quek

    • Natl Univ of Singapore

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• Local mixing in modified Becke-Johnson potential for low-dimensional systems

  ORAL

  March 4, 2020, 9:12 AM – March 4, 2020, 9:24 AM

  Presenters

  • Tomas Rauch

    • Friedrich-Schiller-University, Jena
    • IFTO, FSU Jena, Germany

  Authors

  • Tomas Rauch

    • Friedrich-Schiller-University, Jena
    • IFTO, FSU Jena, Germany

  • Miguel Marques

    • Institute of Physics, MLU Halle-Wittenberg, Germany

  • Silvana Botti

    • IFTO, FSU Jena, Germany

  View abstract →

• Periodic Electronic Structure Calculations With Density Matrix Embedding Theory

  ORAL

  March 4, 2020, 9:24 AM – March 4, 2020, 9:36 AM

  Presenters

  • Laura Gagliardi

    • Chemistry, University of Minnesota
    • University of Minnesota

  Authors

  • Hung Q Pham

    • University of Minnesota

  • Matthew R Hermes

    • University of Minnesota

  • Laura Gagliardi

    • Chemistry, University of Minnesota
    • University of Minnesota

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• Density Functional Theory-based study of charge transfer in doped silicon nanowire with gold leads: A toy model for the p-n junction photovoltaic device

  ORAL

  March 4, 2020, 9:36 AM – March 4, 2020, 9:48 AM

  Presenters

  • Nathan Walker

    • North Dakota State Univ

  Authors

  • Nathan Walker

    • North Dakota State Univ

  • Dmitri Kilin

    • North Dakota State Univ

  • Andrei Kryjevski

    • North Dakota State Univ
    • Department of Physics, North Dakota State University

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• HJ-Aggregate Theory Applied to Interacting SP³-Hybridization Defects in Carbon Nanotubes

  ORAL

  March 4, 2020, 9:48 AM – March 4, 2020, 10:00 AM

  Presenters

  • Braden Weight

    • Department of Physics, North Dakota State University

  Authors

  • Braden Weight

    • Department of Physics, North Dakota State University

  • Andrew E Sifain

    • US Army Research Laboratory

  • Brendan J Gifford

    • Center for Nonlinear Studies, Los Alamos National Laboratory

  • Svetlana Kilina

    • Department of Chemistry and Biochemistry, North Dakota State University

  • Sergei Tretiak

    • Theoretical Division, Los Alamos National Laboratory
    • Center for Nonlinear Studies, Los Alamos National Laboratory
    • Los Alamos National Laboratory

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• Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo

  ORAL

  March 4, 2020, 10:00 AM – March 4, 2020, 10:12 AM

  Presenters

  • James Shepherd

    • Department of Chemistry, University of Iowa
    • University of Iowa

  Authors

  • Hayley Petras

    • Department of Chemistry, University of Iowa

  • Sai Ramadugu

    • Department of Chemistry, University of Iowa
    • University of Iowa

  • James Shepherd

    • Department of Chemistry, University of Iowa
    • University of Iowa

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• Dynamical configuration interaction study of free base porphyrin

  ORAL

  March 4, 2020, 10:12 AM – March 4, 2020, 10:24 AM

  Presenters

  • Marc Dvorak

    • Aalto University

  Authors

  • Marc Dvorak

    • Aalto University

  • Patrick Rinke

    • Department of Applied Physics, Aalto University
    • Aalto University
    • Applied Physics, Aalto University

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• Light driven Non-Thermal Amorphization Mechanism of Phase Change Material

  ORAL

  March 4, 2020, 10:24 AM – March 4, 2020, 10:36 AM

  Presenters

  • Subodh Tiwari

    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  Authors

  • Subodh Tiwari

    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Aiichiro Nakano

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Fuyuki Shimojo

    • Department of Physics, Kumamoto University
    • Kumamoto University

  • Rajiv Kalia

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Paulo Branicio

    • Univ of Southern California

  • Priya Vashishta

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • University of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

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• First Principles Simulations of Hg_xCd_1-x(S,Se) Optical Properties

  ORAL

  March 4, 2020, 10:36 AM – March 4, 2020, 10:48 AM

  Presenters

  • Erick Hernandez Alvarez

    • University of Illinois at Urbana-Champaign

  Authors

  • Erick Hernandez Alvarez

    • University of Illinois at Urbana-Champaign

  • Andrew Michael Smith

    • University of Illinois at Urbana-Champaign

  • Andre Schleife

    • University of Illinois Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champaign

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• DFT: the lore of smoothing and tetrahedra is wrong

  ORAL

  March 4, 2020, 10:48 AM – March 4, 2020, 11:00 AM

  Presenters

  • Jeremy Jorgensen

    • Brigham Young Univ - Provo
    • Department of Physics and Astronomy, Brigham Young University

  Authors

  • Jeremy Jorgensen

    • Brigham Young Univ - Provo
    • Department of Physics and Astronomy, Brigham Young University

  • Gus Hart

    • Brigham Young Univ - Provo
    • Physics and Astronomy, Brigham Young University
    • Department of Physics and Astronomy, Brigham Young University

  View abstract →