Real-Space Methods for the Electronic Structure Problem I
FOCUS · A44 · ID: 354944
Presentations
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Exploiting Orbital Locality in Real Space to Enable Large-Scale Condensed-Phase <i>Ab Initio</i> Molecular Dynamics with Hybrid Density Functional Theory
Invited
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Presenters
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Robert Distasio
- Department of Chemistry and Chemical Biology, Cornell University
- Cornell University
Authors
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Robert Distasio
- Department of Chemistry and Chemical Biology, Cornell University
- Cornell University
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Improving the Scalability of Condensed-Phase Hybrid Density Functional Theory: Computation, Communication, and Load Balancing
ORAL
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Presenters
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Hsin-Yu Ko
- Cornell University
- Department of Chemistry, Princeton University
Authors
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Hsin-Yu Ko
- Cornell University
- Department of Chemistry, Princeton University
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Junteng Jia
- Cornell University
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Marcos Andrade
- Princeton University
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Zachary Sparrow
- Cornell University
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Robert Distasio
- Department of Chemistry and Chemical Biology, Cornell University
- Cornell University
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SPARC-X: Real-space Density Functional Theory for large length and time scales
ORAL
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Presenters
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Phanish Suryanarayana
- Georgia Tech
- Georgia Inst of Tech
- Georgia Institute of Technology
Authors
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Phanish Suryanarayana
- Georgia Tech
- Georgia Inst of Tech
- Georgia Institute of Technology
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A Scalable Eigensolver for Real-space Pseudopotential Density Functional Theory: A Polynomial-filtered Spectrum Slicing Method
ORAL
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Presenters
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Kai-Hsin Liou
- University of Texas at Austin
Authors
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Kai-Hsin Liou
- University of Texas at Austin
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Chao Yang
- Scalable Solvers Group, Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Laboratory
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James Chelikowsky
- University of Texas at Austin
- Department of Physics, University of Texas at Austin
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Treecode-Accelerated Green's Iteration for Kohn-Sham DFT
ORAL
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Presenters
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Nathan Vaughn
- Univ of Michigan - Ann Arbor
Authors
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Nathan Vaughn
- Univ of Michigan - Ann Arbor
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Robert Krasny
- Univ of Michigan - Ann Arbor
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Vikram Gavini
- Mechanical Engineering, Univ of Michigan - Ann Arbor
- Univ of Michigan - Ann Arbor
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Accelerating real-space methods by discontinuous projection
ORAL
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Presenters
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John Pask
- Physics Division, Lawrence Livermore Nat. Lab., Livermore, CA
- Lawrence Livermore Natl Lab
Authors
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John Pask
- Physics Division, Lawrence Livermore Nat. Lab., Livermore, CA
- Lawrence Livermore Natl Lab
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Qimen Xu
- Georgia Inst of Tech
- Georgia Institute of Technology
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Phanish Suryanarayana
- Georgia Tech
- Georgia Inst of Tech
- Georgia Institute of Technology
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A Space-filling Curve Based Grid Partition to Accelerate Real-space Pseudopotential Density Functional Theory Calculations
ORAL
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Presenters
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Ariel Biller
- Weizmann Institute of Science
Authors
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Ariel Biller
- Weizmann Institute of Science
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Kai-Hsin Liou
- University of Texas at Austin
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Deena Roller
- Weizmann Institute of Science
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Leeor Kronik
- Weizmann Institute of Science
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James Chelikowsky
- University of Texas at Austin
- Department of Physics, University of Texas at Austin
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Reduce Noise in Stochastic Density Functional Theory
ORAL
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Presenters
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Ming Chen
- University of California, Berkeley
- Department of Chemistry, University of California, Berkeley
Authors
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Ming Chen
- University of California, Berkeley
- Department of Chemistry, University of California, Berkeley
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Daniel Neuhauser
- University of California, Los Angeles
- Chemistry and Biochemistry, University of California, Los Angeles
- Department of Chemistry and Biochemistry, University of California, Los Angeles
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Roi Baer
- The Hebrew University of Jerusalem
- Fritz Haber Center of Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem
- The HebrewUniversity of Jerusalem
- Institute of Chemistry, The Hebrew University of Jerusalem
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Eran Rabani
- University of California, Berkeley
- Chemistry, University of California, Berkeley
- Department of Chemistry, University of California, Berkeley
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A general approach towards continuous translational symmetry in finite difference real-space calculations
ORAL
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Presenters
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Tian Qiu
- University of Pennsylvania
Authors
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Tian Qiu
- University of Pennsylvania
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Leeor Kronik
- Weizmann Institute of Science
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Andrew Marshall Rappe
- University of Pennsylvania
- Department of Chemistry, University of Pennsylvania, Philadelphia, USA
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Discrete discontinuous basis projection (DDBP) method for large-scale electronic structure calculations.
ORAL
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Presenters
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Qimen Xu
- Georgia Inst of Tech
- Georgia Institute of Technology
Authors
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Qimen Xu
- Georgia Inst of Tech
- Georgia Institute of Technology
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Phanish Suryanarayana
- Georgia Tech
- Georgia Inst of Tech
- Georgia Institute of Technology
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Fast all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
ORAL
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Presenters
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Nelson David Rufus
- Univ of Michigan - Ann Arbor
Authors
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Nelson David Rufus
- Univ of Michigan - Ann Arbor
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Bikash Kanungo
- Univ of Michigan - Ann Arbor
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Vikram Gavini
- Mechanical Engineering, Univ of Michigan - Ann Arbor
- Univ of Michigan - Ann Arbor
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