Py SCF: the Python‐based simulations of chemistry framework
Article Swipe
Qiming Sun
,
Timothy C. Berkelbach
,
Nick S. Blunt
,
George H. Booth
,
Sheng Guo
,
Zhendong Li
,
Junzi Liu
,
James McClain
,
Elvira R. Sayfutyarova
,
Sandeep Sharma
,
Sebastian Wouters
,
Garnet Kin‐Lic Chan
·
YOU?
·
· 2017
· Open Access
·
· DOI: https://doi.org/10.1002/wcms.1340
YOU?
·
· 2017
· Open Access
·
· DOI: https://doi.org/10.1002/wcms.1340
Python‐based simulations of chemistry framework (P y SCF) is a general‐purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. The package provides a wide range of tools to support simulations of finite‐size systems, extended systems with periodic boundary conditions, low‐dimensional periodic systems, and custom Hamiltonians, using mean‐field and post‐mean‐field methods with standard Gaussian basis functions. To ensure ease of extensibility, P y SCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran‐based quantum chemistry programs. In this paper, we document the capabilities and design philosophy of the current version of the P y SCF package. WIREs Comput Mol Sci 2018, 8:e1340. doi: 10.1002/wcms.1340 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry
Related Topics
Concepts
Python (programming language)
Fortran
Computational science
Computer science
Periodic boundary conditions
Workflow
Electronic structure
Ab initio
Quantum chemistry
Software
Computational chemistry
Programming language
Theoretical computer science
Chemistry
Boundary value problem
Physics
Crystallography
Quantum mechanics
Supramolecular chemistry
Database
Crystal structure
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/wcms.1340
- OA Status
- green
- Cited By
- 1504
- References
- 72
- Related Works
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- OpenAlex ID
- https://openalex.org/W2756519801
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- OpenAlex ID
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https://openalex.org/W2756519801Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/wcms.1340Digital Object Identifier
- Title
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P
y SCF: the Python‐based simulations of chemistry frameworkWork title - Type
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articleOpenAlex work type
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enPrimary language
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2017Year of publication
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2017-09-28Full publication date if available
- Authors
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Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic ChanList of authors in order
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https://doi.org/10.1002/wcms.1340Publisher landing page
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greenOpen access status per OpenAlex
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https://resolver.caltech.edu/CaltechAUTHORS:20170206-112450918Direct OA link when available
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Python (programming language), Fortran, Computational science, Computer science, Periodic boundary conditions, Workflow, Electronic structure, Ab initio, Quantum chemistry, Software, Computational chemistry, Programming language, Theoretical computer science, Chemistry, Boundary value problem, Physics, Crystallography, Quantum mechanics, Supramolecular chemistry, Database, Crystal structureTop concepts (fields/topics) attached by OpenAlex
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2025: 297, 2024: 264, 2023: 234, 2022: 198, 2021: 190Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.chemistry | 3, 119 |
| abstract_inverted_index.efficient | 110 |
| abstract_inverted_index.emphasize | 20 |
| abstract_inverted_index.features, | 89 |
| abstract_inverted_index.framework | 4 |
| abstract_inverted_index.implement | 84 |
| abstract_inverted_index.optimized | 98 |
| abstract_inverted_index.programs. | 120 |
| abstract_inverted_index.routines. | 100 |
| abstract_inverted_index.structure | 12 |
| abstract_inverted_index.Electronic | 161, 167 |
| abstract_inverted_index.electronic | 11 |
| abstract_inverted_index.facilitate | 26 |
| abstract_inverted_index.functions. | 70 |
| abstract_inverted_index.philosophy | 130 |
| abstract_inverted_index.workflows. | 34 |
| abstract_inverted_index.categorized | 152 |
| abstract_inverted_index.conditions, | 54 |
| abstract_inverted_index.development | 29 |
| abstract_inverted_index.implemented | 95 |
| abstract_inverted_index.simplicity, | 22 |
| abstract_inverted_index.simulations | 1, 45 |
| abstract_inverted_index.capabilities | 127 |
| abstract_inverted_index.mean‐field | 62 |
| abstract_inverted_index.Computational | 158 |
| abstract_inverted_index.Hamiltonians, | 60 |
| abstract_inverted_index.computational | 33 |
| abstract_inverted_index.finite‐size | 47 |
| abstract_inverted_index.Python‐based | 0 |
| abstract_inverted_index.extensibility, | 75 |
| abstract_inverted_index.Fortran‐based | 117 |
| abstract_inverted_index.computationally | 91 |
| abstract_inverted_index.implementation, | 105 |
| abstract_inverted_index.10.1002/wcms.1340 | 148 |
| abstract_inverted_index.general‐purpose | 10 |
| abstract_inverted_index.low‐dimensional | 55 |
| abstract_inverted_index.post‐mean‐field | 64 |
| cited_by_percentile_year.max | 100 |
| cited_by_percentile_year.min | 99 |
| corresponding_author_ids | https://openalex.org/A5037766138, https://openalex.org/A5082397890 |
| countries_distinct_count | 3 |
| institutions_distinct_count | 12 |
| corresponding_institution_ids | https://openalex.org/I122411786 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/9 |
| sustainable_development_goals[0].score | 0.44999998807907104 |
| sustainable_development_goals[0].display_name | Industry, innovation and infrastructure |
| citation_normalized_percentile.value | 0.99941978 |
| citation_normalized_percentile.is_in_top_1_percent | True |
| citation_normalized_percentile.is_in_top_10_percent | True |