Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods

Xavier Andrade; Alán Aspuru-Guzik

doi:10.1021/ct400520e

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods

Journal of Chemical Theory and Computation ◽

10.1021/ct400520e ◽

2013 ◽

Vol 9 (10) ◽

pp. 4360-4373 ◽

Cited By ~ 35

Author(s):

Xavier Andrade ◽

Alán Aspuru-Guzik

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Real Space ◽

Computational Approach ◽

Basis Set ◽

Functional Theory ◽

Space Density ◽

Graphical Processing Units ◽

Gaussian Basis Set ◽

Graphical Processing

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A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5002655 ◽

2017 ◽

Vol 147 (11) ◽

pp. 114109

Author(s):

M. Lee ◽

K. Leiter ◽

C. Eisner ◽

A. Breuer ◽

X. Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Real Space ◽

Functional Theory ◽

Space Density ◽

Robust Variant ◽

Grid Based

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Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains

Computer Physics Communications ◽

10.1016/j.cpc.2012.03.004 ◽

2012 ◽

Vol 183 (8) ◽

pp. 1664-1673 ◽

Cited By ~ 18

Author(s):

Nobuko Ohba ◽

Shuji Ogata ◽

Takahisa Kouno ◽

Tomoyuki Tamura ◽

Ryo Kobayashi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Real Space ◽

Linear Scaling ◽

Functional Theory ◽

Space Density ◽

Overlapping Domains

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Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

Parallel Computing ◽

10.1016/j.parco.2021.102829 ◽

2021 ◽

pp. 102829

Author(s):

David B. Williams-Young ◽

Abhishek Bagusetty ◽

Wibe A. de Jong ◽

Douglas Doerfler ◽

Hubertus J.J. van Dam ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Performance Portability ◽

Gaussian Basis Set

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Revisiting the real space density functional theory of hard sphere freezing in the Percus–Yevick approximation

The Journal of Chemical Physics ◽

10.1063/1.2965898 ◽

2008 ◽

Vol 129 (6) ◽

pp. 066101 ◽

Cited By ~ 1

Author(s):

Anurag Verma ◽

David M. Ford

Keyword(s):

Density Functional Theory ◽

Hard Sphere ◽

Density Functional ◽

Real Space ◽

Functional Theory ◽

Space Density ◽

The Real

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Real-space density functional theory and time dependent density functional theory using finite/infinite element methods

Computer Physics Communications ◽

10.1016/j.cpc.2012.07.007 ◽

2012 ◽

Vol 183 (12) ◽

pp. 2581-2588 ◽

Cited By ~ 2

Author(s):

Alejandro Soba ◽

Edgar Alejandro Bea ◽

Guillaume Houzeaux ◽

Hadrien Calmet ◽

José María Cela

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Real Space ◽

Time Dependent ◽

Functional Theory ◽

Space Density ◽

Infinite Element ◽

Dependent Density

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Application of Graphics Processing Units to Accelerate Real-Space Density Functional Theory and Time-Dependent Density Functional Theory Calculations

Electronic Structure Calculations on Graphics Processing Units ◽

10.1002/9781118670712.ch10 ◽

2016 ◽

pp. 211-238

Author(s):

Xavier Andrade ◽

Alán Aspuru-Guzik

Keyword(s):

Density Functional Theory ◽

Graphics Processing Units ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Real Space ◽

Time Dependent ◽

Functional Theory ◽

Space Density ◽

Graphics Processing ◽

Dependent Density

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Real-space density functional theory adapted to cyclic and helical symmetry: Application to torsional deformation of carbon nanotubes

Physical Review B ◽

10.1103/physrevb.103.035101 ◽

2021 ◽

Vol 103 (3) ◽

Author(s):

Abhiraj Sharma ◽

Phanish Suryanarayana

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Real Space ◽

Torsional Deformation ◽

Functional Theory ◽

Helical Symmetry ◽

Space Density

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On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator

Chemical Physics Letters ◽

10.1016/j.cplett.2018.04.018 ◽

2018 ◽

Vol 700 ◽

pp. 156-162 ◽

Cited By ~ 3

Author(s):

Abhiraj Sharma ◽

Phanish Suryanarayana

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Density Functional ◽

Kronecker Product ◽

Energy Operator ◽

Real Space ◽

Kinetic Energy Operator ◽

Functional Theory ◽

Space Density ◽

Product Formulation

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Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

The Journal of Chemical Physics ◽

10.1063/5.0041389 ◽

2021 ◽

Vol 154 (10) ◽

pp. 104108

Author(s):

Fang Liu ◽

Michael Filatov ◽

Todd J. Martínez

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Individual State ◽

Functional Theory ◽

Graphical Processing Units ◽

Analytical Derivatives ◽

Graphical Processing ◽

The Individual ◽

Derivatives Of

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First-Principles Calculations for Extremely Large Systems by Parallel Computations Based on the Order-N3 Real-Space Density-Functional Theory

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2009.1311 ◽

2009 ◽

Vol 6 (12) ◽

pp. 2514-2520 ◽

Cited By ~ 1

Author(s):

Jun-Ichi Iwata

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Parallel Computations ◽

Real Space ◽

First Principles Calculations ◽

Functional Theory ◽

Space Density ◽

Large Systems

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