Electronic Structure Methods II
ORAL · N24
Presentations
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Large-scale Bethe-Salpeter equation calculations of core-level x-ray spectra
ORAL
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Authors
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J.J. Rehr
University of Washington, U. Washington, Dept. of Physics, U. of Washington, Seattle, WA 98195, University of Washington, Seattle
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J. Vinson
U. Washington
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K. Gilmore
U. Washington
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Calculation of charge-transfer satellites in x-ray absorption spectroscopy of transition metal oxides
ORAL
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Authors
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E. Klevak
University of Washington
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J.J. Kas
U. Washington, University of Washington, Seattle
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J.J. Rehr
University of Washington, U. Washington, Dept. of Physics, U. of Washington, Seattle, WA 98195, University of Washington, Seattle
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Correlation matrix renormalization approximation for total energy calculations of correlated electron systems
ORAL
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Authors
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Y.X. Yao
Iowa State University, Ames Laboratory and Iowa State University
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C. Liu
Iowa State University, Ames Laboratory and Iowa State University
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J. Liu
Iowa State University, Ames Laboratory and Iowa State University
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W.C. Lu
Iowa State University, Jilin University and Qingdao University
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Cai-Zhuang Wang
Iowa State University, Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA, Ames Laboratory and Iowa State University, Ames Laboratory, Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA
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Kai-Ming Ho
Iowa State University, Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA, Ames Laboratory and Iowa State University, Ames Laboratory, Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA
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Disorder effects in solid state systems beyond a single-site prospective: theories and applications
ORAL
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Authors
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Alberto Marmodoro
Max-Planck-Institut f\"ur Mikrostrukturphysik, Halle
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Arthur Ernst
Max-Planck-Institut f\"ur Mikrostrukturphysik, Halle, Max Planck Institute of Microstructure Physics, 06120 Halle, Germany
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First-principles studies of photoelectron spectroscopy of solvated hydronium and hydroxide in water
ORAL
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Authors
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Charles Swartz
Temple University
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Xifan Wu
Temple University
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Bethe-Salpeter equation calculations of resonant inelastic x-ray scattering at the nitrogen K edge
ORAL
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Authors
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John Vinson
NIST, Gaithersburg, MD
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Terrence Jach
NIST, Gaithersburg, MD
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Tim Elam
Applied Physics Laboratory, U. Washington
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Jonathon Denlinger
Advanced Light Source, LBL
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Generalized optimization of Wannier functions
ORAL
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Authors
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Emanuel Lazar
Columbia University
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Hyowon Park
Columbia University
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Chris Marianetti
Dept of Applied Physics and Applied Mathematics, Columbia University, Columbia University
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Andrew Millis
Dept of Physics, Columbia University, Department of Physics, Columbia University, Columbia University
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Improving the Accuracy of Diffusion Monte Carlo: Insights from Calculations of High Pressure Solid-Solid Phase Transitions
ORAL
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Authors
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L. Shulenburger
Sandia National Laboratories
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T. R. Mattsson
Sandia National Laboratories
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Assessing the connection between charge density and local fields
ORAL
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Authors
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Eric Shirley
NIST
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Anomalous Anharmonic Phonons in PbTe Reproduced from First-Principles Calculations
ORAL
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Authors
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Yue Chen
Columbia University in the City of New York
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Chris Marianetti
Columbia University, Columbia University in the City of New York, Department of Applied Physics and Applied Mathematics, Columbia University, Department of Applied Physics and Applied Math
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Endohedral fullerene as acceptor: A DFT study on charge transfer states of Sc$_3$N@C$_{80}$-porphyrin complex
ORAL
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Authors
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Fatameh Amerikheirabadi
University of Texas at El Paso
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Luis Basurto
University of Texas at El Paso
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Rajendra Zope
University of Texas at El Paso
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Tunna Baruah
University of Texas at El Paso
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ABSTRACT WITHDRAWN
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Melting of ice simulated by a multicanonical method combined with a first-principles calculation
ORAL
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Authors
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Yoshihide Yoshimoto
Department of Applied Mathematics and Physics, Graduate School of Engineering, Tottori University
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DCA$^+$: Incorporating self-consistently a continuous momentum self-energy in the Dynamical Cluster Approximation
ORAL
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Authors
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Peter Staar
ETH Zurich
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Thomas Maier
Oak Ridge National Lab, Oak Ridge National Laboratory
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Thomas C. Schulthess
ETH Zurich, Institute for Theoretical Physics, ETH Zurich
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Polaron Localization in Conjugated Polymers by Hybrid DFT Methods
ORAL
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Authors
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Nan Shao
Brookhaven National Laboratory
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Qin Wu
Brookhaven National Laboratory
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