PWPAW A Projector Augmented Wave (PAW) code for
electronic structure
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electro ...
calculation. It is a free
software package
Software package may refer to:
* Package (package management system), in which individual files or resources are packed together as a software collection that provides certain functionality as part of a larger system
* Software suite, which provid ...
, distributed under the
copyleft
Copyleft is the legal technique of granting certain freedoms over copies of copyrighted works with the requirement that the same rights be preserved in derivative works. In this sense, ''freedoms'' refers to the use of the work for any purpose, ...
GNU General Public License
The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end users the Four Freedoms (Free software), four freedoms to run, study, share, and modify the software. The license was th ...
. It is a
plane wave
In physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space.
For any position \vec x in space and any time t, th ...
implementation of the
projector augmented wave (PAW) method developed by
Peter E. Blöchl for electronic structure calculations within the framework of
density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
. In addition to the self-consistent calculation of the
electronic structure
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electro ...
of a periodic solid, the program has a number of other capabilities, including
structural geometry optimization and
molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the ...
simulations within the
Born–Oppenheimer approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electro ...
.
Project augmented wave
www.wfu.edu, undated (accessed 21 January 2007)
See also
* Atompaw Software package for electron configuration calculations
* EXCITING
* Bloch's theorem
In condensed matter physics, Bloch's theorem states that solutions to the Schrödinger equation in a periodic potential take the form of a plane wave modulated by a periodic function. The theorem is named after the physicist Felix Bloch, who d ...
References
Free science software
Physics software
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