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Title: Socorro Electronic Structure Software

Abstract

Socorro can be used to compute the ground-state electron density for a periodically repeated simulation cell in which the external potential is obtained from norm-conserving pseudopotentials or projector-augmented-wave functions. The ground-state electron density is computed by summation over one-electron orbitals which are obtained using the Kohn-Sham formulation of density-functional theory and which are expanded in a plane-wave basis. Various quantities can be computed from the ground-state solution, including atomic forces which can be used to optimize atom positions in the simulation cell and to perform molecular dynamics simulations.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2];  [2];  [3]
  1. Sandia National Laboratories
  2. Vanderbilt University
  3. University of Texas, Austin
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE
Contributing Org.:
University of Texas, Austin; Vanderbilt University
OSTI Identifier:
1399221
Report Number(s):
Socorro; 005478MLTPL00
SCR #592
DOE Contract Number:  
NA0003525
Resource Type:
Software
Software Revision:
00
Software Package Number:
005478
Software CPU:
MLTPL
Open Source:
Yes
Source Code Available:
No
Related Software:
MPI Library, BLAS Library, LAPACK Library, FFTW and/or vendor-supplied FFT Library, LibXC
Country of Publication:
United States

Citation Formats

Foiles, Stephen M, Leung, Kevin, Lippert, Ross A., Wright, Alan F., Modine, Normand A., Plimpton, Steven J., Wills, Ann Elisabet, Hatcher, Ryan, Tackett, Alan R., and Henkelman, Graeme. Socorro Electronic Structure Software. Computer software. https://www.osti.gov//servlets/purl/1399221. Vers. 00. USDOE. 3 Aug. 2017. Web.
Foiles, Stephen M, Leung, Kevin, Lippert, Ross A., Wright, Alan F., Modine, Normand A., Plimpton, Steven J., Wills, Ann Elisabet, Hatcher, Ryan, Tackett, Alan R., & Henkelman, Graeme. (2017, August 3). Socorro Electronic Structure Software (Version 00) [Computer software]. https://www.osti.gov//servlets/purl/1399221.
Foiles, Stephen M, Leung, Kevin, Lippert, Ross A., Wright, Alan F., Modine, Normand A., Plimpton, Steven J., Wills, Ann Elisabet, Hatcher, Ryan, Tackett, Alan R., and Henkelman, Graeme. Socorro Electronic Structure Software. Computer software. Version 00. August 3, 2017. https://www.osti.gov//servlets/purl/1399221.
@misc{osti_1399221,
title = {Socorro Electronic Structure Software, Version 00},
author = {Foiles, Stephen M and Leung, Kevin and Lippert, Ross A. and Wright, Alan F. and Modine, Normand A. and Plimpton, Steven J. and Wills, Ann Elisabet and Hatcher, Ryan and Tackett, Alan R. and Henkelman, Graeme},
abstractNote = {Socorro can be used to compute the ground-state electron density for a periodically repeated simulation cell in which the external potential is obtained from norm-conserving pseudopotentials or projector-augmented-wave functions. The ground-state electron density is computed by summation over one-electron orbitals which are obtained using the Kohn-Sham formulation of density-functional theory and which are expanded in a plane-wave basis. Various quantities can be computed from the ground-state solution, including atomic forces which can be used to optimize atom positions in the simulation cell and to perform molecular dynamics simulations.},
url = {https://www.osti.gov//servlets/purl/1399221},
doi = {},
year = {Thu Aug 03 00:00:00 EDT 2017},
month = {Thu Aug 03 00:00:00 EDT 2017},
note =
}

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