MolGW
- Axel Keller
- Robert Schade
Description
MOLGW is a code that implements the many-body perturbation theory (MBPT) to describe the excited electronic states in finite systems (atoms, molecules, clusters). It most importantly implements the (GW) approximation for the self-energy and the Bethe-Salpeter equation for the optical excitations. MOLGW comes with a fully functional density-functional theory (DFT) code to prepare the subsequent MBPT runs. Standard local and semi-local approximations to DFT are available, as well as several hybrid functionals and range-separated hybrid functionals. MOLGW uses a Gaussian-type orbitals basis set so to reuse all the standard quantum-chemistry tools. With parallelization linear algebra (SCALAPACK) MOLGW can straightforwardly calculate systems containing about 100 atoms or, in terms of basis functions, systems requiring about 2000 basis functions. Larger calculations are of course feasible, but require large computers, lots of memory, and some patience...
More information
- Homepage: https://www.molgw.org/
Available Versions of MolGW
Version | Module | Available on |
|---|---|---|
3.3-foss-2023b | chem/MolGW/3.3-foss-2023b | Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
Usage Hints for MolGW
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.
#!/bin/bash
#SBATCH -t 2:00:00
#SBATCH --exclusive
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=4
#SBATCH -N 1
#SBATCH -J "molgw test"
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PLACES=cores
export OMP_PROC_BIND=true
module reset
module load chem/MolGW/3.3-foss-2023b
srun molgw ch2o_bse.in