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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