PyBERTHART: A relativistic real-time four-component TDDFT implementation using prototyping techniques based on Python.

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.

2020

Matteo De Santis
Loriano Storchi
Leonardo Belpassi
Harry M. Quiney
Francesco Tarantelli

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, incl...

Keywords:

Dirac (video compression format)
Fortran
Electric potential energy
Computational science
Python (programming language)
Matrix (mathematics)
Time-dependent density functional theory
Chemistry
Atomic physics
four component

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