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Title: Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations

Authors:
 [1] ;  [2] ;  [2] ;  [3] ;  [4] ;  [3]
  1. Argonne Leadership Computing Facility, Argonne National Laboratory, Lemon IL USA
  2. Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain
  3. University Grenoble Alpes, INAC-MEM, Grenoble France, CEA, INAC-MEM, Grenoble France
  4. Laboratoire de Biologie Structurale et Radiologie, Service de Bioénergétique, Biologie Structurale et Mécanisme, Institut de Biologie et de Technologie de Saclay, CEA Saclay, Gif-sur-Yvette Cedex France
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Volume: 7 Journal Issue: 1; Journal ID: ISSN 1759-0876
Publisher:
Wiley Blackwell (John Wiley & Sons)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1401501

Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, and Genovese, Luigi. Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations. United States: N. p., Web. doi:10.1002/wcms.1290.
Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, & Genovese, Luigi. Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations. United States. doi:10.1002/wcms.1290.
Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, and Genovese, Luigi. 2016. "Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations". United States. doi:10.1002/wcms.1290.
@article{osti_1401501,
title = {Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations},
author = {Ratcliff, Laura E. and Mohr, Stephan and Huhs, Georg and Deutsch, Thierry and Masella, Michel and Genovese, Luigi},
abstractNote = {},
doi = {10.1002/wcms.1290},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 1,
volume = 7,
place = {United States},
year = {2016},
month = {11}
}

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

General atomic and molecular electronic structure system
journal, November 1993
  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112