APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session A39: First-Principles Modeling of Excited-State Phenomena in Materials I: Plasmons, Phonons, Photons, and Spins
Focus Session
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Sponsoring Units: DCOMP DMP DCP
Chair: Andre Schleife, University of Illinois at Urbana-Champaign
Room: 703
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A39.00001: Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory
Invited Speaker:
Emily Carter
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A39.00002: Ultrafast dynamics of plasmons and strong plasmon-molecule coupling at the nanoscale: Insights from first-principles modeling
Tuomas Rossi, Paul Erhart
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A39.00003: Decoherence in First-Principles Simulation of Excited Electron Dynamics in Nanomaterials and at Interfaces
Jian Cheng Wong, Yosuke Kanai
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A39.00004: First-principles calculations of the ultrafast dynamics of coupled electrons and phonons
Xiao Tong, Marco Bernardi
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A39.00005: Spin-phonon relaxation in diverse materials from a universal ab initio density matrix approach
Junqing Xu, Adela Habib, Sushant Kumar, Feng Wu, Ravishankar Sundararaman, Yuan Ping
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A39.00006: Predicting weak-to-strong light-matter coupling in cavities from first principles
Derek Wang, Tomas Neuman, Johannes Flick, Prineha Narang
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A39.00007: Local basis formulation for the Floquet theory of electronic stopping of ion projectiles
Nicolo' Forcellini, Marjan Famili, Emilio Artacho
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A39.00008: The effect of pressure (P) on the intrinsic optical dynamics of nitrogen-vacancy NV- colored centers in diamond: reexamining the intersystem crossing (ISC) with ΔSCF calculations within density functional theory (DFT) combined to the extended Hubbard model
Mariya Romanova, Jelena Sjakste, Michele Casula, Nathalie Vast
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A39.00009: Magnetocrystalline Anisotropy and Potential Switching in Antiferromagnetic Fe2As
Kisung Kang, Kexin Yang, David Cahill, Andre Schleife
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A39.00010: First-principles study of the phonons and crystal-field excitations in the magnetodielectric regime of Ce2O3
Yueqing Chang, Astha Sethi, John Slimak, Lucas Wagner, S. Lance Cooper
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A39.00011: Matter-Beam Interactions: Photochemistry with Virtual Photons?
David Lingerfelt, Jacek Jakowski, Panchapakesan Ganesh, Bobby Sumpter
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A39.00012: Discretized Diagonalization for Efficient Berry Curvature Integration: Application to Electric Polarization
John Bonini, David Vanderbilt, Karin M Rabe
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A39.00013: Study of the near-edge optical properties of monoclinic HfO$_2$ from first-principles
Xiao Zhang, Andre Schleife
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