First-Principles Modeling of Excited-State Phenomena in Materials II: Complex Materials and Defects
FOCUS · C20 · ID: 381287
Presentations
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Ab Initio Quantum Dynamics in Nanoscale Materials
Invited
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Presenters
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Oleg Prezhdo
- Univ of Southern California
Authors
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Oleg Prezhdo
- Univ of Southern California
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The impact of point defects and temperature on the excitonic properties of monolayer germanium selenide
ORAL
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Presenters
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Tianlun Huang
- Boston University
Authors
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Tianlun Huang
- Boston University
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Sahar Sharifzadeh
- Department of Electrical and Computer Engineering, Boston University
- Boston University
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The Spin-Flip Bethe-Salpeter Equation approach to transition metal dimers and defects in solids
ORAL
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Presenters
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Bradford Barker
- Physics, University of California, Merced
- University of California, Merced
Authors
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Bradford Barker
- Physics, University of California, Merced
- University of California, Merced
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David A Strubbe
- Physics, University of California, Merced
- University of California, Merced
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Study of optical properties of CuI from first principles
ORAL
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Presenters
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Brian Robinson
- University of Illinois at Urbana-Champaign
Authors
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Brian Robinson
- University of Illinois at Urbana-Champaign
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Andre Schleife
- Department of Material Science and Engineering and Coordinated Science Laboratory, University of Illinois at Urbana-Champaign
- University of Illinois at Urbana-Champaign
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First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism
ORAL
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Presenters
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Andrew Canning
- Lawrence Berkeley National Laboratory
Authors
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Andrew Canning
- Lawrence Berkeley National Laboratory
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Mauro Del Ben
- Computational Research Division, Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Laboratory
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Shivani Srivastava
- University of California, Berkeley
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Jaroslaw Glodo
- Radiation Monitoring Devices, Inc.
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An energetics perspective on why there are so few triplet–triplet annihilation emitters
ORAL
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Presenters
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Noa Marom
- Carnegie Mellon Univ
Authors
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Xiaopeng Wang
- Carnegie Mellon Univ
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Rithwik Tom
- Carnegie Mellon Univ
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Xingyu Alfred Liu
- Carnegie Mellon Univ
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Daniel congreve
- Stanford University
- Rowland Institute, Harvard University
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Noa Marom
- Carnegie Mellon Univ
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Optical properties of qubits from many-body perturbation theory: the boron vacancy in 2D hBN
ORAL
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Presenters
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Francesco Libbi
- Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
Authors
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Francesco Libbi
- Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
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Pedro Melo
- University of Liege
- Université de Liège
- Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University
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Zeila Zanolli
- Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University
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Matthieu Verstraete
- University of Liege
- Université de Liège
- nanomat/Q-mat/CESAM, Université de Liège
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Nicola Marzari
- Ecole Polytechnique Federale de Lausanne
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
- École Polytechnique Fédérale de Lausanne
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
- Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
- THEOS, EPFL
- École Polytechnique Fédérale de Lausanne (EPFL)
- Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
- Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
- Materials Engineering, EPFL
- Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
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Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors
ORAL
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Presenters
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Xingyu Alfred Liu
- Carnegie Mellon Univ
Authors
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Xingyu Alfred Liu
- Carnegie Mellon Univ
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Rithwik Tom
- Carnegie Mellon Univ
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Siyu Gao
- Carnegie Mellon Univ
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Noa Marom
- Carnegie Mellon Univ
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Time-dependent density functional theory study of nitrogen-vacancy centers in diamond under particle irradiation
ORAL
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Presenters
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Tatiane Pereira Dos Santos
- University of Illinois at Urbana-Champaign
Authors
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Tatiane Pereira Dos Santos
- University of Illinois at Urbana-Champaign
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Andre Schleife
- Department of Material Science and Engineering and Coordinated Science Laboratory, University of Illinois at Urbana-Champaign
- University of Illinois at Urbana-Champaign
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Electronic structure of (organic)-inorganic metal halide perovskites: the dilemma of choosing the right functional
ORAL
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Presenters
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Cecilia Vona
- Humboldt University of Berlin
Authors
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Cecilia Vona
- Humboldt University of Berlin
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Dmitrii Nabok
- Humboldt University of Berlin
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Claudia Draxl
- Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany
- Humboldt Universität zu Berlin, 12489 Berlin, DE
- Humboldt University of Berlin
- Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany
- Physics Department and IRIS Adlershof, Humboldt University of Berlin
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Radiation-induced effects in solar cells for future space missions: a combined Monte Carlo and ab-initio study of proton impact, electronic stopping and threshold displacement energy
ORAL
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Presenters
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Fabiana Da Pieve
- Royal Belgian Institute for Space Aeronomy, Brussels, Belgium
- Royal Belgian Institute for Space Aeronomy
Authors
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Fabiana Da Pieve
- Royal Belgian Institute for Space Aeronomy, Brussels, Belgium
- Royal Belgian Institute for Space Aeronomy
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Natalia E. Koval
- CIC Nanogune BRTA and DIPC, San Sebastian, Spain
- CIC Nanogune
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Daniel Muñoz-Santiburcio
- CIC Nanogune BRTA and DIPC, San Sebastian, Spain
- CIC Nanogune
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Jos Teunissen
- Royal Belgian Institute for Space Aeronomy, Brussels, Belgium
- Royal Belgian Institute for Space Aeronomy
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Emilio Artacho
- Univ of Cambridge
- Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, United Kingdom
- CIC Nanogune
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Engineering Optical Excitations of 2D materials with Defects and Molecules
ORAL
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Presenters
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Dan Wang
- Mechanical Engineering and Materials Science, Yale University
Authors
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Dan Wang
- Mechanical Engineering and Materials Science, Yale University
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Diana Qiu
- Yale University
- Department of Mechanical Engineering and Materials Science, Yale University
- Mechanical Engineering and Materials Science, Yale University
- School of Engineering and Applied Physics, Yale University
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Spin-wave dispersion of Co<sub>2</sub>Mn<sub>1-<i>x</i></sub>Fe<i><sub>x</sub></i>Si based on the quasi-particle self-consistent <i>GW</i> calculation
ORAL
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Presenters
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Haruki Okumura
- Osaka University
Authors
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Haruki Okumura
- Osaka University
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Kazunori Sato
- Osaka Univ
- Osaka University
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Katsuhiro Suzuki
- Osaka University
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Takao Kotani
- Tottori University
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