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Title: Graph-based linear scaling electronic structure theory

Authors:
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Publication Date:
Grant/Contract Number:
LANL20140074DR; LANL2014E8AN
Type:
Published Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 144 Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1257293
Alternate Identifier(s):
OSTI ID: 1421310

Niklasson, Anders M. N., Mniszewski, Susan M., Negre, Christian F. A., Cawkwell, Marc J., Swart, Pieter J., Mohd-Yusof, Jamal, Germann, Timothy C., Wall, Michael E., Bock, Nicolas, Rubensson, Emanuel H., and Djidjev, Hristo. Graph-based linear scaling electronic structure theory. United States: N. p., Web. doi:10.1063/1.4952650.
Niklasson, Anders M. N., Mniszewski, Susan M., Negre, Christian F. A., Cawkwell, Marc J., Swart, Pieter J., Mohd-Yusof, Jamal, Germann, Timothy C., Wall, Michael E., Bock, Nicolas, Rubensson, Emanuel H., & Djidjev, Hristo. Graph-based linear scaling electronic structure theory. United States. doi:10.1063/1.4952650.
Niklasson, Anders M. N., Mniszewski, Susan M., Negre, Christian F. A., Cawkwell, Marc J., Swart, Pieter J., Mohd-Yusof, Jamal, Germann, Timothy C., Wall, Michael E., Bock, Nicolas, Rubensson, Emanuel H., and Djidjev, Hristo. 2016. "Graph-based linear scaling electronic structure theory". United States. doi:10.1063/1.4952650.
@article{osti_1257293,
title = {Graph-based linear scaling electronic structure theory},
author = {Niklasson, Anders M. N. and Mniszewski, Susan M. and Negre, Christian F. A. and Cawkwell, Marc J. and Swart, Pieter J. and Mohd-Yusof, Jamal and Germann, Timothy C. and Wall, Michael E. and Bock, Nicolas and Rubensson, Emanuel H. and Djidjev, Hristo},
abstractNote = {},
doi = {10.1063/1.4952650},
journal = {Journal of Chemical Physics},
number = 23,
volume = 144,
place = {United States},
year = {2016},
month = {6}
}

Works referenced in this record:

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998
  • Elstner, M.; Porezag, D.; Jungnickel, G.
  • Physical Review B, Vol. 58, Issue 11, p. 7260-7268
  • DOI: 10.1103/PhysRevB.58.7260

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965