DFTB+ 23.1-foss-2023a

DFTB+ is a fast and efficient versatile quantum mechanical simulation package. It is based on the Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which have been developed for the DFTB framework so far. Using DFTB+ you can carry out quantum mechanical simulations like with ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of magnitude in speed.

Accessing DFTB+ 23.1-foss-2023a

To load the module for DFTB+ 23.1-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load DFTB+/23.1-foss-2023a

BEAR Apps Version

2023a

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

Extensions

• dptools 23.1

More Information

For more information visit the DFTB+ website.

Dependencies

This version of DFTB+ has a direct dependency on: dftd4/3.7.0-foss-2023a ELSI/2.11.0-foss-2023a-PEXSI foss/2023a libmbd/0.12.6-foss-2023a Python/3.11.3-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a tblite/0.3.0-foss-2023a

Last modified on 13th November 2024