Pwpaw
Encyclopedia
PWPAW A Projector Augmented Wave (PAW) code for electronic structure calculation. It is a free software package
, distributed under the copyleft
GNU General Public License
. It is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Peter E Blochl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics
simulations within the Born-Oppenheimer approximation
.
Software package (installation)
In package management systems, which are commonly used with Linux-based operating systems, a package is a specific piece of software which the system can install and uninstall....
, distributed under the copyleft
Copyleft
Copyleft is a play on the word copyright to describe the practice of using copyright law to offer the right to distribute copies and modified versions of a work and requiring that the same rights be preserved in modified versions of the work...
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....
. It is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Peter E Blochl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
simulations within the Born-Oppenheimer approximation
Born-Oppenheimer approximation
In quantum chemistry, the computation of the energy and wavefunction of an average-size molecule is a formidable task that is alleviated by the Born–Oppenheimer approximation, named after Max Born and J. Robert Oppenheimer. For instance the benzene molecule consists of 12 nuclei and 42...
.
See also
- Atompaw Software package for electron configuration calculations
- EXCITINGEXCITINGExciting is a state-of-the-art full-potential linearized augmented plane wave code which uses quantum mechanics, specifically density functional theory , to determine the physical properties of solids and molecules...
- Bloch waveBloch waveA Bloch wave or Bloch state, named after Felix Bloch, is the wavefunction of a particle placed in a periodic potential...