DFTB+ Project

@dftbplus

Developing fast & efficient open-source quantum-mechanical simulation software for materials science.

DFTB+ Project
@dftbplus
Jun 26
Congratulation to all student teams at the #ISC26_SCC cluster challenge! In the virtual competition Peking University did impressive work with mixed-precision solutions and optimization of the density matrix construction in DFTB+. #ISC26 HPC conference
DFTB+ Project
@dftbplus
Jun 22
It's a wrap for our Daresbury DFTB+ School 2026! ⚛️ We had an amazing week of lectures, tutorials and discussions. Thanks to all the tutors and participants for joining, and @cecamEvents , @Psik_Network and CCP9 for the support! The recorded lectures will be posted, stay tuned!
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DFTB+ Project
@dftbplus
Feb 13, 2024
DFTB+ release 24.1 is out now! With a conical intersection finder and the first time with (experimental) Conda packages for osx-arm64. Thanks to all the contributors! dftbplus.org/download/stabl…
DFTB+ Project
@dftbplus
Dec 20, 2022
Just to conclude an exciting and successful scientific year: DFTB+ 22.2 had been released.
Release Release 22.2 · dftbplus/dftbplus
From github.com
DFTB+ Project
@dftbplus
Sep 19, 2022
There will be a DFTB+ related seminar talk at the Theory Department of the Fritz-Haber-Institute (@fhi_theory) this Thursday at 2 pm CEST. You can join via Zoom, if interested.
fhi.mpg.de
DFTB+, the Fast Way of Quantum Mechanical Simulations
The Density Functional Tight Binding (DFTB) method [1] is an approximate Density Functional Theory (DFT) based framework, which allows for quantum mechanicalsimulations of large systems being...