Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding-Reference-Cited by-同舟云学术

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Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding

Published:2015-11-17 Issue:4 Volume:37 Page:448-459
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Keçeli Murat¹,Zhang Hong²,Zapol Peter³,Dixon David A.⁴,Wagner Albert F.¹

Affiliation:

1. Chemical Sciences and Engineering Division; Argonne National Laboratory; Argonne Illinois 60439

2. Mathematics and Computer Science Division; Argonne National Laboratory; Argonne Illinois 60439

3. Argonne National Laboratory; Materials Science Division; Argonne Illinois 60439

4. Department of Chemistry; the University of Alabama; Tuscaloosa Alabama 35487

Funder

U. S. DOE (Office of Science)

The University of Alabama (Robert Ramsay Fund)

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference80 articles.

1. Kalil , T. Wadia , C. http://www.whitehouse.gov/sites/default/files/microsites/ostp/materials_genome_initiative-final.pdf

2. Simplified LCAO Method for the Periodic Potential Problem

3. Tight-binding models and density-functional theory

4. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

5. Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme

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4. The FMO-DFTB Method;Recent Advances of the Fragment Molecular Orbital Method;2021

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