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Title: Overlapping fragments method for electronic structure calculation of large systems

Abstract

Here, we introduce a method for the calculation of the electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the single-particle Hamiltonian in the basis of eigenstates of these fragments. In practice, for the range of the system size that we studied (up to tens of thousands of atoms), the dominant part of the calculation scales linearly with the size of the system when all the states within a fixed energy interval are required. Our technique is highly suitable for making good use of parallel computing architectures. We illustrate the method by applying it to diagonalize the single-particle Hamiltonian obtained using the density functional theory based charge patching method in the case of amorphous alkane and polythiophene polymers.

Authors:
 [1];  [2]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. of Belgrade (Serbia)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1564765
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 134; 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

Vukmirović, Nenad, and Wang, Lin-Wang. Overlapping fragments method for electronic structure calculation of large systems. United States: N. p., 2011. Web. doi:10.1063/1.3560956.
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Vukmirović, Nenad, & Wang, Lin-Wang. Overlapping fragments method for electronic structure calculation of large systems. United States. https://doi.org/10.1063/1.3560956
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Vukmirović, Nenad, and Wang, Lin-Wang. Mon . "Overlapping fragments method for electronic structure calculation of large systems". United States. https://doi.org/10.1063/1.3560956. https://www.osti.gov/servlets/purl/1564765.
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@article{osti_1564765,
title = {Overlapping fragments method for electronic structure calculation of large systems},
author = {Vukmirović, Nenad and Wang, Lin-Wang},
abstractNote = {Here, we introduce a method for the calculation of the electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the single-particle Hamiltonian in the basis of eigenstates of these fragments. In practice, for the range of the system size that we studied (up to tens of thousands of atoms), the dominant part of the calculation scales linearly with the size of the system when all the states within a fixed energy interval are required. Our technique is highly suitable for making good use of parallel computing architectures. We illustrate the method by applying it to diagonalize the single-particle Hamiltonian obtained using the density functional theory based charge patching method in the case of amorphous alkane and polythiophene polymers.},
doi = {10.1063/1.3560956},
journal = {Journal of Chemical Physics},
number = 9,
volume = 134,
place = {United States},
year = {Mon Mar 07 00:00:00 EST 2011},
month = {Mon Mar 07 00:00:00 EST 2011}
}
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https://doi.org/10.1063/1.3560956
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