exciting helium

We are happy to present exciting helium, the second major release of the exciting code. It contains a series of new functionalities, extensions, and bug fixes, as well as a comprehensive collection of tutorials.

Download the source code of exciting helium: exciting.helium.2010.11.22.tgz. Please, read how to compile.

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New features

Functionalities

Core excitations

X-ray spectra from solving the Bethe-Salpeter equation

Incorporation of libxc

A variety of exchange-correlation functionals is available by linking the libxc library with exciting.

Extensions

Van der Waals interaction

Implementation of van der Waals density functionals in a post-scf manner.

ATAT@exciting

A fully automatized interface between exciting and the Alloy Theoretic Automated Toolkit (ATAT). ATAT is a cluster-expansion code which allows the calculation of thermodynamic properties of alloys on the basis of DFT calculations.

ElaStic@exciting

A tool for obtaining the full elastic tensors for any crystal structure from exciting total-energy calculations.

Tutorials

A wide range of documented examples is now available.