Skip to content

lstorchi/pybertha

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

258 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Updated repo moved to: https://github.com/BERTHA-4c-DKS/pybertha.git

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

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, 16, 4, 2410-2429 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, 152, 16, to be published

In the lib dir you'll find the SO compiled for Linux Ubuntu 18.04.4 LTS

About

No description, website, or topics provided.

Resources

License

Stars

Watchers

Forks

Packages

 
 
 

Contributors