First-Principles Modeling of Excited-State Phenomena in Materials I: Plasmons, Phonons, Photons, and Spins
FOCUS · A39 · ID: 354848
Presentations
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Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory
Invited
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Presenters
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Emily Carter
- Office of the Chancellor, University of California Los Angeles
- University of California, Los Angeles
- UCLA
- Office of Chancellor, University of California Los Angeles
- Office of the Chancellor, University of California, Los Angeles
Authors
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John Mark P. Martirez
- Department of Chemical and Biomolecular Engineering, University of California, Los Angeles
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Junwei L. Bao
- Department of Mechanical and Aerospace Engineering, Princeton University
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Emily Carter
- Office of the Chancellor, University of California Los Angeles
- University of California, Los Angeles
- UCLA
- Office of Chancellor, University of California Los Angeles
- Office of the Chancellor, University of California, Los Angeles
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Ultrafast dynamics of plasmons and strong plasmon-molecule coupling at the nanoscale: Insights from first-principles modeling
ORAL
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Presenters
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Tuomas Rossi
- Department of Physics, Chalmers University of Technology
Authors
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Tuomas Rossi
- Department of Physics, Chalmers University of Technology
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Paul Erhart
- Department of Physics, Chalmers University of Technology
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Decoherence in First-Principles Simulation of Excited Electron Dynamics in Nanomaterials and at Interfaces
ORAL
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Presenters
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Jian Cheng Wong
- Univ of NC - Chapel Hill
Authors
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Jian Cheng Wong
- Univ of NC - Chapel Hill
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Yosuke Kanai
- Univ of NC - Chapel Hill
- Department of Chemistry, University of North Carolina at Chapel Hill
- University of North Carolina at Chapel Hill
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First-principles calculations of the ultrafast dynamics of coupled electrons and phonons
ORAL
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Presenters
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Xiao Tong
- Caltech
Authors
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Xiao Tong
- Caltech
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Marco Bernardi
- Caltech
- Department of Applied Physics and Materials Science, California Institute of Technology
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Spin-phonon relaxation in diverse materials from a universal ab initio density matrix approach
ORAL
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Presenters
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Junqing Xu
- Chemistry and Biochemistry, University of California, Santa Cruz
- University of California, Santa Cruz, USA
- University of California, Santa Cruz
Authors
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Junqing Xu
- Chemistry and Biochemistry, University of California, Santa Cruz
- University of California, Santa Cruz, USA
- University of California, Santa Cruz
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Adela Habib
- Rensselaer Polytechnic Institute
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Sushant Kumar
- Rensselaer Polytechnic Institute
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Feng Wu
- Chemistry and Biochemistry, University of California, Santa Cruz
- University of California, Santa Cruz
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Ravishankar Sundararaman
- Rensselaer Polytechnic Institute
- Materials Science and Engineering, Rensselaer Polytechnic Institute
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Yuan Ping
- Chemistry and Biochemistry, University of California, Santa Cruz
- University of California, Santa Cruz, USA
- University of California, Santa Cruz
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Predicting weak-to-strong light-matter coupling in cavities from first principles
ORAL
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Presenters
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Derek Wang
- Harvard University
Authors
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Derek Wang
- Harvard University
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Tomas Neuman
- SEAS, Harvard University
- Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University
- Harvard University
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Johannes Flick
- Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University
- Harvard University
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Prineha Narang
- SEAS, Harvard University
- Harvard University
- John A. Paulson School of Engineering and Applied Sciences, Harvard University
- School of Engineering and Applied Sciences, Harvard University
- Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University
- Harvard University; Aliro Technologies
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Local basis formulation for the Floquet theory of electronic stopping of ion projectiles
ORAL
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Presenters
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Marjan Famili
- Univ of Cambridge
Authors
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Nicolo' Forcellini
- Univ of Cambridge
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Marjan Famili
- Univ of Cambridge
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Emilio Artacho
- Nanogune, DIPC, Ikerbasque & Univ of Cambridge.
- Univ of Cambridge
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The effect of pressure (<i>P</i>) on the intrinsic optical dynamics of nitrogen-vacancy NV<sup>-</sup> colored centers in diamond: reexamining the intersystem crossing (ISC) with ΔSCF calculations within density functional theory (DFT) combined to the extended Hubbard model
ORAL
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Presenters
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Mariya Romanova
- Ecole Polytechnique, Laboratoire des Solides Irradiés
Authors
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Mariya Romanova
- Ecole Polytechnique, Laboratoire des Solides Irradiés
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Jelena Sjakste
- CNRS, Laboratoire des Solides Irradiés
- Laboratoire des Solides Irradies, CNRS, Ecole Polytechnique, Institut Polytechnique de Paris
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Michele Casula
- CNRS, Sorbonne Université, Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
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Nathalie Vast
- CEA-Saclay, Laboratoire des Solides Irradiés
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Magnetocrystalline Anisotropy and Potential Switching in Antiferromagnetic Fe<sub>2</sub>As
ORAL
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Presenters
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Kisung Kang
- University of Illinois Urbana-Champaign
- Materials Science and Engineering, University of Illinois at Urbana-Champaign
- University of Illinois at Urbana-Champaign
Authors
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Kisung Kang
- 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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Kexin Yang
- University of Illinois at Urbana-Champaign
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David Cahill
- Department of Materials Science and Engineering, University of Illinois Urbana Champaign
- Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign
- University of Illinois at Urbana-Champaign
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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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First-principles study of the phonons and crystal-field excitations in the magnetodielectric regime of Ce2O3
ORAL
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Presenters
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Yueqing Chang
- University of Illinois at Urbana-Champaign
Authors
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Yueqing Chang
- University of Illinois at Urbana-Champaign
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Astha Sethi
- University of Illinois at Urbana-Champaign
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John Slimak
- University of Illinois at Urbana-Champaign
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Lucas Wagner
- University of Illinois at Urbana-Champaign
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S. Lance Cooper
- University of Illinois at Urbana-Champaign
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Matter-Beam Interactions: Photochemistry with Virtual Photons?
ORAL
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Presenters
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David Lingerfelt
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Authors
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David Lingerfelt
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
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Jacek Jakowski
- Oak Ridge National Laboratory
- Oak Ridge National Lab
- Center for Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory
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Panchapakesan Ganesh
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
- Oak Ridge National Lab
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Bobby Sumpter
- Oak Ridge National Laboratory
- Oak Ridge National Lab
- Center for Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory
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Discretized Diagonalization for Efficient Berry Curvature Integration: Application to Electric Polarization
ORAL
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Presenters
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John Bonini
- Rutgers University, New Brunswick
Authors
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John Bonini
- Rutgers University, New Brunswick
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David Vanderbilt
- Department of Physics and Astronomy, Piscataway, NJ 08854, Rutgers University
- Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA
- Department of Physics & Astronomy, Rutgers University
- Physics and Astronomy, Rutgers University
- Department of Physics and Astronomy, Rutgers University
- Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
- Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
- Rutgers University
- Physics, Rutgers University
- Department of Physics and Astronomy, Rutgers University, New Brunswick
- Rutgers University, New Brunswick
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Karin M Rabe
- Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA
- Rutgers University, New Brunswick
- Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
- Dept. of Physics and Astronomy, Rutgers University, New Brunswick
- Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
- Department of Physics and Astronomy, Rutgers University, New Brunswick
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Study of the near-edge optical properties of monoclinic HfO$_2$ from first-principles
ORAL
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Presenters
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Xiao Zhang
- University of Illinois at Urbana-Champaign
Authors
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Xiao Zhang
- University of Illinois at Urbana-Champaign
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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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