Assigning Structures to Spectra Using Density Functional Theory: Method and Applications IV
FOCUS · R25 · ID: 381719
Presentations
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Density matrix embedding theory for multi-band models and ab initio materials
ORAL
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Presenters
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Zhi-Hao Cui
- Caltech
Authors
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Zhi-Hao Cui
- Caltech
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Garnet Chan
- Caltech
- California Institute of Technology
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DFT error origins in open-shell d- and f-electron compounds revealed from SCAN’s performance: self-interaction error, strong correlation, or both?
Invited
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Presenters
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Jianwei Sun
- Tulane Univ
- Physics, Tulane U.
- Tulane
- Department of Physics and Engineering Physics, Tulane University
- Physics and Engineering Physics, Tulane University
- Tulane University
- Tulane U.
Authors
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Jianwei Sun
- Tulane Univ
- Physics, Tulane U.
- Tulane
- Department of Physics and Engineering Physics, Tulane University
- Physics and Engineering Physics, Tulane University
- Tulane University
- Tulane U.
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Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction
ORAL
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Presenters
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Aaron Mahler
- Duke University
Authors
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Aaron Mahler
- Duke University
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Neil Qiang Su
- Nankai University
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Weitao Yang
- Duke University
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Nonlocal Kinetic Energy Functional Enables Reliable Large-scale Electronic Structure Simulations
ORAL
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Presenters
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Wenhui Mi
- Rutgers University, Newark
Authors
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Wenhui Mi
- Rutgers University, Newark
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Michele Pavanello
- Rutgers University, Newark
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Cheap and reliable optimization of excited state orbitals with the Square Gradient Minimization (SGM) approach.
ORAL
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Presenters
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Diptarka Hait
- Lawrence Berkeley National Laboratory
Authors
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Diptarka Hait
- Lawrence Berkeley National Laboratory
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Martin P Head-Gordon
- Lawrence Berkeley National Laboratory
- UC Berkeley
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The Application of Topological Quantum Chemistry in Electrides
ORAL
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Presenters
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Yuting Qian
- Institute of Physics, Chinese Academy of Sciences
- Chinese Academy of Sciences,Institute of Physics
Authors
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Si-Min Nie
- Stanford Univ
- Institute of Physics, Chinese Academy of Sciences
- Stanford University
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Yuting Qian
- Institute of Physics, Chinese Academy of Sciences
- Chinese Academy of Sciences,Institute of Physics
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Jiacheng Gao
- Institute of Physics, Chinese Academy of Sciences
- Chinese Academy of Sciences,Institute of Physics
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Zhong Fang
- Institute of Physics, Chinese Academy of Sciences
- Chinese Academy of Sciences,Institute of Physics
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Hongming Weng
- Institute of Physics, Chinese Academy of Sciences
- Chinese Academy of Sciences,Institute of Physics
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Zhijun Wang
- Princeton University, Department of Physics
- Chinese Academy of Sciences, Institute of Physics
- Institute of Physics, Chinese Academy of Sciences
- Chinese Academy of Sciences,Institute of Physics
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Accurate lattice dynamics of cuprates from first principles
ORAL
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Presenters
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Jinliang Ning
- Department of Physics and Engineering Physics, Tulane University
Authors
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Jinliang Ning
- Department of Physics and Engineering Physics, Tulane University
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Christopher Lane
- LANL
- Theoretical Division, Los Alamos National Laboratory
- Theoretical Division/Center for Integrated Nanotechnology, Los Alamos National Laboratory
- Los Alamos National Laboratory
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Matthew Matzelle
- Department of Physics, Northeastern University
- Northeastern University
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Bahadur Singh
- Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research
- Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research
- Department of Condensed Matter Physics and Material Science, Tata Institute of Fundamental Research
- Tata Institute of Fundamental Research
- Tata Institute for Fundamental Research
- DCMPMS, Tata Institute of Fundamental Research, India
- Condensed Matter Physics and Material Science, Tata Institute of Fundamental Research
- Department of Condensed Matter Physics & Materials Science, Tata Institute of Fundamental Research
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Bernardo Barbiellini
- LUT University
- Department of Physics, Lappeenranta University of Technology
- Lappeenranta University of Technology
- LUT U
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Robert Markiewicz
- Department of Physics, Northeastern University
- Northeastern University
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Arun Kumar Bansil
- Department of Physics, Northeastern University
- Northeastern University
- Northeastern U
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Jianwei Sun
- Tulane Univ
- Physics, Tulane U.
- Tulane
- Department of Physics and Engineering Physics, Tulane University
- Physics and Engineering Physics, Tulane University
- Tulane University
- Tulane U.
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New Density Functional Methods to Compute Molecular Spectra: Local Hybrid Functionals, Magnetic Resonance, and more
Invited
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Presenters
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Martin Kaupp
- Technical University of Berlin
Authors
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Martin Kaupp
- Technical University of Berlin
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Effective, Nostalgic, and Accurate: Generalized Basis Set for Core-Hole Excited State Derived from Slater’s Rule
ORAL
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Presenters
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Jin Qian
- Lawrence Berkeley National Lab
Authors
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Jin Qian
- Lawrence Berkeley National Lab
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David Prendergast
- Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Lab
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Probing configuration of single atom catalysts via CO adsorption: Pt/CeO2(111)
ORAL
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Presenters
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Dave Austin
- Department of Physics, University of Central Florida
Authors
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Dave Austin
- Department of Physics, University of Central Florida
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Duy Le
- Physics, University of Central Florida
- University of Central Florida
- Department of Physics, University of Central Florida
- physics, University of Central Florida
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Sampyo Hong
- Department of Physics, University of Central Florida
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Talat Rahman
- Physics, University of Central Florida
- University of Central Florida
- Department of Physics, University of Central Florida
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Combining multireference methods with the density matrix renormalization group
ORAL
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Presenters
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Henrik Larsson
- Caltech
Authors
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Henrik Larsson
- Caltech
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Huanchen Zhai
- Caltech
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Garnet Chan
- Caltech
- California Institute of Technology
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