Journal article
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python
M De Santis, L Storchi, L Belpassi, HM Quiney, F Tarantelli
Journal of Chemical Theory and Computation | AMER CHEMICAL SOC | Published : 2020
Abstract
We present a real-time time-dependent four-component Dirac-Kohn-Sham (RT-TDDKS) implementation based on the BERTHA code. This new implementation takes advantage of modern software engineering, including the prototyping techniques. The software design follows a three step approach: (i) the prototype implementation of a time-propagation algorithm in nonrelativistic real-time TDDFT within the Psi4NumPy framework, which provides a suitable environment for the creation of a clear, readable, and easy to test reference code in Python, (ii) the design of an original Python application programming interface for the relativistic four-component code BERTHA (PyBERTHA), which has an efficient computation..
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Awarded by Horizon 2020 Framework Programme
Funding Acknowledgements
The Ministero Istruzione dell'Universita e della Ricerca (MIUR) and the University of Perugia are acknowledged for the financial support through the program "Dipartimenti di Eccellenza 2018-2022" (grant AMIS). L.S. thanks the University of Chieti-Pescara for financial support. This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 764047 of the ESPRESSO project. Part of the work has been performed under the Project HPC-EUROPA3 (IN-FRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; in particular, L.B. gratefully acknowledges the support of Dr. Adam Kirrander of the School of Chemistry (University of Edinburgh) and the computer resources and technical support provided by EPCC.