Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method
Abstract
This work describes the software package, Valence , for the calculation of molecular energies using the variational subspace valence bond (VSVB) method. VSVB is an ab initio electronic structure method based on nonorthogonal orbitals. Important features of practical value include high parallel scalability, wave functions that can be constructed automatically by combining orbitals from previous calculations, and ground and excited states that can be modeled with a single configuration or determinant. The open‐source software package includes tools to generate wave functions, a database of generic orbitals, example input files, and a library build intended for integration with other packages. We also describe the interface to an external software package, enabling the computation of optimized molecular geometries and vibrational frequencies. © 2019 Wiley Periodicals, Inc.
- Authors:
-
- Argonne National Lab. (ANL), Lemont, IL (United States)
- Intel® Corporation, Schaumburg, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1510723
- Alternate Identifier(s):
- OSTI ID: 1503722
- Grant/Contract Number:
- AC02-06CH11357; DE‐AC02‐06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Computational Chemistry
- Additional Journal Information:
- Journal Volume: 40; Journal Issue: 17; Journal ID: ISSN 0192-8651
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; electronic structure; localized orbitals; strong scaling; valence bond
Citation Formats
Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, and D'Mello, Michael. Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. United States: N. p., 2019.
Web. doi:10.1002/jcc.25818.
Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, & D'Mello, Michael. Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. United States. https://doi.org/10.1002/jcc.25818
Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, and D'Mello, Michael. Thu .
"Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method". United States. https://doi.org/10.1002/jcc.25818. https://www.osti.gov/servlets/purl/1510723.
@article{osti_1510723,
title = {Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method},
author = {Fletcher, Graham D. and Bertoni, Colleen and Keçeli, Murat and D'Mello, Michael},
abstractNote = {This work describes the software package, Valence , for the calculation of molecular energies using the variational subspace valence bond (VSVB) method. VSVB is an ab initio electronic structure method based on nonorthogonal orbitals. Important features of practical value include high parallel scalability, wave functions that can be constructed automatically by combining orbitals from previous calculations, and ground and excited states that can be modeled with a single configuration or determinant. The open‐source software package includes tools to generate wave functions, a database of generic orbitals, example input files, and a library build intended for integration with other packages. We also describe the interface to an external software package, enabling the computation of optimized molecular geometries and vibrational frequencies. © 2019 Wiley Periodicals, Inc.},
doi = {10.1002/jcc.25818},
journal = {Journal of Computational Chemistry},
number = 17,
volume = 40,
place = {United States},
year = {Thu Mar 28 00:00:00 EDT 2019},
month = {Thu Mar 28 00:00:00 EDT 2019}
}
Web of Science
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