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Title: Discrete discontinuous basis projection method for large-scale electronic structure calculations

Abstract

We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient, systematically improvable, discontinuous basis spanning the occupied subspace and project the real-space Hamiltonian onto the span. In calculations on a range of systems, we find that accurate energies and forces are obtained with 8–25 basis functions per atom, reducing the dimension of the associated real-space eigenproblems by 1–3 orders of magnitude.

Authors:
 [1];  [2];  [2]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1497311
Alternate Identifier(s):
OSTI ID: 1468679
Report Number(s):
[LLNL-JRNL-752376]
[Journal ID: ISSN 0021-9606; 936295]
Grant/Contract Number:  
[AC52-07NA27344]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
[ Journal Volume: 149; Journal Issue: 9]; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Xu, Qimen, Suryanarayana, Phanish, and Pask, John E. Discrete discontinuous basis projection method for large-scale electronic structure calculations. United States: N. p., 2018. Web. doi:10.1063/1.5037794.
Xu, Qimen, Suryanarayana, Phanish, & Pask, John E. Discrete discontinuous basis projection method for large-scale electronic structure calculations. United States. doi:10.1063/1.5037794.
Xu, Qimen, Suryanarayana, Phanish, and Pask, John E. Wed . "Discrete discontinuous basis projection method for large-scale electronic structure calculations". United States. doi:10.1063/1.5037794. https://www.osti.gov/servlets/purl/1497311.
@article{osti_1497311,
title = {Discrete discontinuous basis projection method for large-scale electronic structure calculations},
author = {Xu, Qimen and Suryanarayana, Phanish and Pask, John E.},
abstractNote = {We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient, systematically improvable, discontinuous basis spanning the occupied subspace and project the real-space Hamiltonian onto the span. In calculations on a range of systems, we find that accurate energies and forces are obtained with 8–25 basis functions per atom, reducing the dimension of the associated real-space eigenproblems by 1–3 orders of magnitude.},
doi = {10.1063/1.5037794},
journal = {Journal of Chemical Physics},
number = [9],
volume = [149],
place = {United States},
year = {2018},
month = {9}
}

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