Pwpaw

From Encoresoup - The Ultimate Guide to Free/Open Source Software

PWPAW A Projector Augmented Wave (PAW) code for electronic structure calculation. It is a free software package, distributed under the very liberal 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.^[1]

[edit] References

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

[edit] See also

• Atompaw Software package for electron configuration calculations
• EXCITING
• Bloch wave