About exciting

exciting is an all-electron full-potential computer package [GUL-2014] for first-principles calculations, based on (linearized) augmented planewave + local orbital [(L)APW+lo] methods. This family of basis sets is known as the most precise numerical scheme to solve the Kohn-Sham equations of density-functional theory (DFT), reaching extremely high - up to ╬╝Hartree - precision [GUL-2014], [LEJ-2016]. Different schemes are available to account for van der Waals forces.

As suggested by its name, exciting has a major focus on excited-state properties. It includes a module for time-dependent DFT (TDDFT) in the linear-response regime [SAG-2009], implementing a number of static and dynamical exchange-correlation kernels[SAG-2009], [RIG-2015]. TDDFT is preferably adopted to compute absorption and electron-loss spectra of materials with weak electron-hole interaction, such as small molecules and metals, also at finite momentum transfer [ALK-2013]. For systems with pronounced correlation effects, exciting offers a rich spectroscopy module based on many-body perturbation theory. To compute quasi-particle band structures, the GW approach is implemented in the single-shot G0W0 approximation [NAB-2016]. Recent developments of the PBE0 hybrid functional and of the LDA-1/2 method provide improved starting points for G0W0 calculations [PEL-2016]. The solution of the Bethe-Salpeter equation (BSE) offers an accurate description of excitations in the valence [SAG-2009] and in the core region [VOR-2017] on the same footing. Specific modules of exciting are dedicated to advanced light-matter interaction processes, such as Raman scattering, second-harmonic generation [SHA-2004], and the magneto-optic Kerr effect [GUL-2014].

exciting is an open-source, GPL-licensed code, written in a clean and fully documented programming style, with a modern source-code management, a dynamical build system, and automated tests. It is equipped with a detailed documentation of current developments, including an interactive Input Reference webpage and over 30 Tutorials illustrating basic and advanced features. The interface with pre- and post-processing tools integrates the capabilities of exciting for specific tasks, such as calculating elastic constants [GOL-2013] and optical coefficients [VOR-2016], as well as performing a cluster expansion for, e.g., thermoelectric materials with large parent cells [TRO-2017].

Contact us if you want to join the developers team! Read more about the Current Developments and the History of the code.

How to cite the exciting code

General references for the exciting code as well as for its specific functionalities are found here.

Publications

A list of publications containing results utilizing the exciting code can be found here.

Logo

The exciting logo can be downloaded here.

Unless otherwise stated, the content of this page is licensed under Creative Commons Attribution-ShareAlike 3.0 License