(Co)Development
DFTB+
DFTB+ is a software package for carrying out fast quantum mechanical atomistic calculations based on the Density Functional Tight Binding method.
My repository: https://github.com/martin-stoehr/dftbplus
Official repository: https://github.com/dftbplus/dftbplus
libmbd
Libmbd implements the many-body dispersion (MBD) method in several programming languages and frameworks. Libmbd is included in FHI-aims, Quantum Espresso, DFTB+, and ESL Bundle.
My repository: https://github.com/martin-stoehr/libmbd
Official repository: https://github.com/libmbd/libmbd
Hotbit
Hotbit is an ASE density-functional tight-binding calculator that aims to provide an open-source DFTB code, a handy companion for DFT, a compact and accessible code for everyone to inspect and modify, an intuitive user interface (ideal for learning and teaching realistic electronic structure simulations), DFTB parametrization suite including interface to libxc.
My repository: https://github.com/martin-stoehr/hotbit
Official repository: https://github.com/pekkosk/hotbit
Atomic Simulation Environment
ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. Webpage: https://wiki.fysik.dtu.dk/ase
Personal developments: https://github.com/martin-stoehr/ase-devel
Official repository: https://gitlab.com/ase/ase
Regular Usage
FHI-aims
FHI-aims is an efficient, accurate all-electron, full-potential electronic structure code package for computational molecular and materials science (non-periodic and periodic systems). The code supports DFT (semilocal and hybrid) and many-body perturbation theory. FHI-aims is particularly efficient for molecular systems and nanostructures, while maintaining high numerical accuracy for all production tasks. Production calculations handle up to several thousand atoms and can efficiently use (ten) thousands of cores.
FHI-aims is developed by an active, globally distributed community, including significant developments at FHI, Duke University, TU Munich, USTC Hefei, Aalto University, University of Luxembourg, TU Graz, Cardiff University and many other institutions.
Webpage: https://aimsclub.fhi-berlin.mpg.de
GROMACS
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.
Webpage: https://www.gromacs.org/