Integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Used by CoE: MaX
Main uses: many types of ground state calculations: self-consistent energies, forces and stresses, structural optimization, molecular dynamics (PW and CP); search for transition pathways (NEB). the computation of the linear response to external perturbations. computing dielectric responses and vibrational spectra (Phonon); optical, magnons, and EELS
spectra, using time-dependent DFT (TDDFPT); electronphonon coupling coefficients and related properties (EPW);
self consistent Hubbard correction parameters(HP)
Licensing Info
GPL 2