Differences

This shows you the differences between two versions of the page.

--- start [2021/12/13 15:50] – pbloechl
+++ start [2024/04/27 09:41] (current) – pbloechl
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-== About CPPAW ==
+==== CP-PAW Home ====
+{{:pdallyl.png?direct&250 |}}
+The Projector Augmented Wave (PAW) method is an algorithm developed by Peter Blöchl for the quantum mechanical simulation of electrons in materials and molecules. The CP-PAW code is the first implementation of the PAW method.
+CP-PAW code relies heavily on the ab-initio molecular dynamics (AIMD) framework invented by Roberto Car and Michele Parrinello (CP). The first two letters of the name of the code are a tribute to their contribution. The PAW method has been developed to overcome the limitations of the Car-Parrinello method to pseudopotentials and to make it accessible to all-electron calculations. The PAW method borrows many concepts from the linear augmented wave methods of Ole Krogh Andersen, which are generalised and adjusted for that purpose.
+The quantum mechanical description of electrons rest on the Density Functional Theory (DFT) of Walter Kohn and its extensions.
+This page shall be the focal point for the communication and the sharing of resources among CP-PAW users.
+The CP-PAW package is open source. Proceed here to the [[:package:download|Download page]]
-CPPAW is a computer program for the calculation of the electronic and atomic structure of materials and molecules. The electrons are described quantum mechanically  on the basis of density-functional theory (DFT) and the projector augmented wave (PAW) method. The motion of the atoms is described with ab-initio molecular dynamics (AIMD), in the implementation of Roberto Car and Michele Parrinello (CP).