Bálint Aradi

icon indicating a website link https://www.uni-bremen.de/en/lmcqm/b-aradi

icon company University of Bremen icon location Bremen, Germany icon location Computational physicist focusing on scientific software development, quantum mechanical atomistic simulations & machine learning

Results 123 comments of Bálint Aradi

DFTB+ parametrizations for superheavy elements ?

In SKPAR, only scalar relativistics with ZORA is implemented, and also DFTB+ is only able to handle Pauli-type Hamiltonians. Theoretically, one could do DFTB also with Dirac Hamiltonians, however that...

Compiling DFTB+ for AMBER

The s-dftd3 library is not part of the DFTB+ git repository. There are 3 different ways to invoke those external modules into the build process, which are controlled by the...

Add import directive

I just went over the PR once more (sorry for the long delay). Are you still interested to work on it? The module path manipulation issue still needs to be...