PWscf
Overview
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
and density functional perturbation theory, using plane wave
Plane wave
In the physics of wave propagation, a plane wave is a constant-frequency wave whose wavefronts are infinite parallel planes of constant peak-to-peak amplitude normal to the phase velocity vector....
basis sets
Basis set (chemistry)
A basis set in chemistry is a set of functions used to create the molecular orbitals, which are expanded as a linear combination of such functions with the weights or coefficients to be determined. Usually these functions are atomic orbitals, in that they are centered on atoms. Otherwise, the...
and pseudopotential
Pseudopotential
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering.- Atomic physics :...
s. The software is released under the GNU General Public License
GNU General Public License
The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project....
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Unanswered Questions
