EQMO: Equation of motion method for electronic structure calculations
An equation-of-motion implementation for efficient electronic
structure calculations. The code has been optimized to run on NEC
SX-Aurora TSUBASA vector computer -- see this contribution [1] in
Computer Physics Communications for details as well as references
therein for a more elaborate theoretical background information.
[1]
https://doi.org/10.1016/j.cpc.2021.108064
Git repository:
https://git.icm.edu.pl/herman/eqmo
To clone:
git clone
https://git.icm.edu.pl/herman/eqmo.git
License:
GNU General Public License 3.0
See the COPYING file in the program repository for details.