PWPAW A Projector Augmented Wave (PAW) code for

electronic structure Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...

calculation. It is a free software package, 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 Licenses (GNU GPL or simply GPL) are a series of widely used free software licenses, or ''copyleft'' licenses, that guarantee end users the freedom to run, study, share, or modify the software. The GPL was the first ...

. It is a

plane wave In physics Physics is the scientific study of matter, its Elementary particle, fundamental constituents, its motion and behavior through space and time, and the related entities of energy and force. "Physical science is that department of ...

implementation of the projector augmented wave (PAW) method developed by

Peter E. Blöchl Peter may refer to: People * List of people named Peter, a list of people and fictional characters with the given name * Peter (given name) ** Saint Peter (died 60s), apostle of Jesus, leader of the early Christian Church * Peter (surname), a sur ...

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

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 Motion (physics), 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 dynamics ( ...

simulations within the

Born–Oppenheimer approximation In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much h ...

.Project augmented wave
www.wfu.edu, undated (accessed 21 January 2007)

References

Free science software Physics software {{physics-software-stub

See also

References