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This content will become publicly available on July 19, 2019

Title: Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency

Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Department of Chemistry and the Materials Research Center, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA
Publication Date:
Grant/Contract Number:
SC0004752
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 149 Journal Issue: 3; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1460915

Mosquera, Martín A., Ratner, Mark A., and Schatz, George C.. Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency. United States: N. p., Web. doi:10.1063/1.5038557.
Mosquera, Martín A., Ratner, Mark A., & Schatz, George C.. Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency. United States. doi:10.1063/1.5038557.
Mosquera, Martín A., Ratner, Mark A., and Schatz, George C.. 2018. "Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency". United States. doi:10.1063/1.5038557.
@article{osti_1460915,
title = {Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency},
author = {Mosquera, Martín A. and Ratner, Mark A. and Schatz, George C.},
abstractNote = {},
doi = {10.1063/1.5038557},
journal = {Journal of Chemical Physics},
number = 3,
volume = 149,
place = {United States},
year = {2018},
month = {7}
}

Works referenced in this record:

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018