libuw12

https://github.com/zwill22/libuw12

Science Score: 44.0%

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Repository

Basic Info

Host: GitHub
Owner: zwill22
License: mit
Language: C++
Default Branch: main
Size: 3.01 MB

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Open Issues: 0
Releases: 1

Created about 2 years ago · Last pushed about 1 year ago

Metadata Files

Readme License Citation

LibUW12

LibUW12 is a C++ library for the evaluation of the UW12 Fock matrix and energy, using a combination of density-fitting and resolution of the identity (RI). This library does not calculate the two- and three-index density-fitting integrals for either the atomic orbital space or the auxiliary RI space. These therefore must be provided to the library using the BaseIntegrals class. Any issues with this library should be raised here; contributions and suggestions are also welcome.

Dependencies

A modern C++ compiler, at least C++17 standard library is required. This has been tested with:
- gcc (v11.4.0 and above)
CMake/CTest build tools (v3.22 and higher)
Parallelization:
- Threaded Building Blocks (TBB) C++ template library; or
- OpenMP
Linear Algebra Library:
- Armadillo (v9.9 and above) - requires BLAS/MKL backend
- Eigen (v3.3 and above)
Catch2 (v3) for testing

Documentation

Please refer to the main documentation here

Examples

Examples are included in the example folder.

Acknowledging usage

If you use this library in your program and find it helpful, any feedback would be greatly appreciated. If you publish results using this library, please cite Z. M. Williams's thesis, which includes details of the implementation:

Development of Density Functional Correlation Theories Based on the Unsöld Approximation, Williams, Z. M. (Author). 23 Jan 2024

In addition, previous work on UW12 can also be cited:

Z. M. Williams and F. R. Manby, 2021. DOI: 10.26434/chemrxiv-2021-tnw0w

Z. M. Williams, T. C. Wiles and F. R. Manby, J. Chem. Theory Comput., 2020, 16, 6176– 6194. DOI: 10.1021/acs.jctc.0c00442

Novel, Low-Cost Computational Methods for Predicting the Electronic Structure of Molecules, Wiles, T. C. W. (Author). 28 Nov 2019

T. C. Wiles and F. R. Manby, J. Chem. Theory Comput., 2018, 14, 4590-4599. DOI: 10.1021/acs.jctc.8b00337

A full bibtex citation can be found in citation.bib in the main directory.

Owner

Login: zwill22
Kind: user

Repositories: 1
Profile: https://github.com/zwill22

Citation (citation.bib)

@phdthesis{williamsDevelopmentCorrelationTheories,
    author = {Williams, Zack M.},
    school = {University of Bristol},
    title = {Development of Density Functional Correlation Theories Based on the Uns{\"o}ld Approximation},
    year = {2024}
}

@unpublished{williamsOptimizationRangeSeparatedUW122021,
    author = {Williams, Zack M. and Manby, Frederick R.},
    date-modified = {2023-08-30 14:37:44 +0100},
    doi = {10.33774/chemrxiv-2021-tnw0w},
    title = {Optimization of a {{Range-Separated UW12 Hybrid Functional}}},
    type = {Preprint},
    year = {2021},
    url = {https://doi.org/10.33774/chemrxiv-2021-tnw0w}
}

@article{williamsAccurateHybridDensity2020,
    author = {Williams, Zack M. and Wiles, Timothy C. and Manby, Frederick R.},
    doi = {10.1021/acs.jctc.0c00442},
    journal = {J. Chem. Theory Comput.},
    month = oct,
    number = {10},
    pages = {6176--6194},
    title = {Accurate {{Hybrid Density Functionals}} with {{UW12 Correlation}}},
    volume = {16},
    year = {2020},
    url = {https://doi.org/10.1021/acs.jctc.0c00442}
}

@phdthesis{wilesNovelLowCostComputational2019,
    author = {Wiles, Timothy C.},
    school = {University of Bristol},
    title = {Novel, {{Low-Cost Computational Methods}} for {{Predicting}} the {{Electronic Structure}} of {{Molecules}}},
    year = {2019}
}

@article{wilesWavefunctionlikeCorrelationModel2018,
    author = {Wiles, Timothy C. and Manby, Frederick R.},
    doi = {10.1021/acs.jctc.8b00337},
    journal = {J. Chem. Theory Comput.},
    month = sep,
    number = {9},
    pages = {4590--4599},
    publisher = {{American Chemical Society}},
    title = {Wavefunction-like {{Correlation Model}} for {{Use}} in {{Hybrid Density Functionals}}},
    volume = {14},
    year = {2018},
    bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00337}
}

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