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BERTHA-4c-DKS/pybertha

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To cite this code in all its parts, please refer to the following papers:

Loriano Storchi, Matteo De Santis, Leonardo Belpassi, "BERTHA and PyBERTHA: State of the Art for Full Four-Component Dirac-Kohn-Sham Calculations", Advances in Parallel Computing, Parallel Computing: Technology Trends, DOI: 10.3233/APC200060 (2019)

Matteo De Santis, Loriano Storchi, Leonardo Belpassi, Harry M. Quiney, Francesco Tarantelli, "PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python", J. Chem. Theory Comput. 2020, https://doi.org/10.1021/acs.jctc.0c00053

Leonardo Belpassi, Matteo De Santis, Harry M. Quiney, Francesco Tarantelli, Loriano Storchi, "BERTHA: implementation of a four-component Dirac-Kohn-Sham relativistic framework", Journal of Chemical Physics, 2020, https://doi.org/10.1063/5.0002831

Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob, André Severo Pereira Gomes, Francesco Tarantelli, Lucas Visscher, and Loriano Storchi, "Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions", Journal of Chemical Theory and Computation, 2020, https://doi.org/10.1021/acs.jctc.0c00603

In the lib dir you'll find the SO compiled for Linux Ubuntu