Electronic Structure Methods III
ORAL · L27 ·
Presentations
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Probing the electronic structure of liquid water with many-body perturbation theory
ORAL
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Authors
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Tuan Anh Pham
- Department of Chemistry UC Davis and Lawrence Livermore National Laboratory
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Cui Zhang
- Department of Chemistry UC Davis
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Eric Schwegler
- Lawrence Livermore National Laboratory
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Giulia Galli
- Institute for Molecular Engineering, The University of Chicago
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Hybrid DFT First-Principles Study of the Properties of Water
ORAL
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Authors
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Martin Schlipf
- UC Davis
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Francois Gygi
- Department of Computer Science, University of California, Davis
- University of California Davis
- UC Davis
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Accurate calculation of the x-ray absorption spectrum of water via the GW/Bethe-Salpeter equation
ORAL
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Authors
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Keith Gilmore
- Soochow University
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John Vinson
- NIST, Gaithersburg, MD
- National Institute of Standards and Technology
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Josh Kas
- Univ of Washington
- University of Washington
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Fernando Vila
- University of Washington
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John Rehr
- University of Washington
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Sum frequency generation spectra of ice surfaces from first principles simulations
ORAL
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Authors
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Quan Wan
- University of California Davis and The University of Chicago
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Francois Gygi
- Department of Computer Science, University of California, Davis
- University of California Davis
- UC Davis
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Giulia Galli
- IME, The University of Chicago
- Institute for Molecular Engineering, The University of Chicago
- The University of Chicago
- University of California, Davis
- Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA
- Institute for Molecular Engineering, Univesrity of Chicago
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Energy Level Alignment at Aqueous GaN and ZnO Interfaces
ORAL
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Authors
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Mark S. Hybertsen
- CFN, Brookhaven National Laboratory
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Neerav Kharche
- Chem. Dept., Brookhaven National Laboratory
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James T. Muckerman
- Chem. Dept., Brookhaven National Laboratory
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Structural and electronic properties of NaCl dissolved in water
ORAL
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Authors
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Alex P. Gaiduk
- University of California, Davis
- Department of Chemistry, University of California, Davis
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Francois Gygi
- Department of Computer Science, University of California, Davis
- University of California Davis
- UC Davis
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Giulia Galli
- IME, The University of Chicago
- Institute for Molecular Engineering, The University of Chicago
- The University of Chicago
- University of California, Davis
- Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA
- Institute for Molecular Engineering, Univesrity of Chicago
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\textit{Ab-Initio} Calculations of the Electronic Properties of Boron Nitride
ORAL
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Authors
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Anthony Stewart
- Southern Univ \& A\&M Coll
- Southern University \& A\&M College
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Bethuel Khamala
- Southern University \& A\&M College
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Daniel Hart
- Southern University \& A\&M College
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Diola Bagayoko
- Southern University \& A\&M College
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Ab-initio atomic level stresses in Cu-Zr systems
ORAL
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Authors
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Madhusudan Ojha
- The University of Tennessee
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Don Nicholson
- Oak Ridge National Laboratory
- Oak Ridge National Lab
- ORNL
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Takeshi Egami
- Oak Ridge National Laboratory / University of Tennessee
- The University of Tennessee
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Ab initio DFT calculations of vibrational properties
ORAL
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Authors
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S.M. Story
- Univ of Washington
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F.D. Vila
- U of Washington
- Univ of Washington
- Dept. of Physics, U. of Washington, Seattle, WA 98195
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Josh Kas
- Univ of Washington
- University of Washington
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J.J. Rehr
- Univ of Washington
- U. Washington
- U of Washington
- Dept. of Physics, U. of Washington, Seattle, WA 98195
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End-group Influence on the Frontier Molecular Orbital Reorganization in Molecular Junctions --- Effect on Thermopower
ORAL
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Authors
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Janakiraman Balachandran
- Graduate Student, University of Michigan, Ann Arbor, MI
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Pramod Reddy
- Associate Professor, University of Michigan, Ann Arbor, MI
- University of Michigan, Ann Arbor
- Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI, USA
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Barry Dunietz
- Kent State University
- Assistant Professor, Kent State University, Kent, OH
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Vikram Gavini
- Associate Professor, University of Michigan, Ann Arbor, MI
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Momentum-dependent local ansatz approach to correlated electrons
ORAL
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Authors
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Yoshiro Kakehashi
- Dept of Physics and Earth Sciences, University of the Ryukyus
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Sumal Chandra
- Dept of Physics and Earth Sciences, University of the Ryukyus
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M. Atiqur R. Patoary
- Department of Physics, University of Rajshahi
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Effects of local atomic environment and atomic long range order on magnetism in Fe-Al alloys
ORAL
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Authors
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Sergii Khmelevskyi
- CMS, Institute for Applied Physics, Vienna University of Technology
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Applications of DFT to Lanthanides and Precious Metal Complexes
ORAL
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Authors
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Alex Balboa
- US Army
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Margaret Hurley
- US Army
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Amanda Jenkins
- Ask Incorporated
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First-Principles Calculations of Magnetic Properties of MnBi doped with Co
ORAL
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Authors
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Chandani N. Nandadasa
- Department of Physics and Astronomy, Mississippi State University, Mississippi State, MS 39762, USA
- Mississippi State University
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Vivek Dikshith
- Department of Physics and Astronomy, Mississippi State University, Mississippi State, MS 39762, USA
- Mississippi State University
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Sungho Kim
- Mississippi State University
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Seong-Gon Kim
- Mississippi State University
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Jihoon Park
- The University of Alabama
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Yang-Ki Hong
- The University of Alabama
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Effect of Orbital Differentiation on Magnetism in the 111 iron-based superconductors
ORAL
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Authors
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Ming-Cui Ding
- Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology,School of Physics Science and Engineering, Tongji University
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Yu-Zhong Zhang
- Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology,School of Physics Science and Engineering, Tongji University
- Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University
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