exciting is an all-electron full-potential computer package providing the variety of different related basis sets, subsumed as (linearized) augmented planewave + local orbital (L)APW+lo methods. This family of basis sets is known as the most precise numerical schemes to solve the Kohn-Sham equations of density-functional theory (DFT) allowing to reach extremely high accuracy (μHartree).
As the code name tells, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. They are preferably used to compute optical and electron-loss spectra for metals, molecules, and semiconductors with weak electron-hole interaction. exciting makes use of many-body perturbation theory to treat charged and neutral excitations.
To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation that allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra, and more.
Documentation of the currently implemented fetatures can be found in the exciting Tutorials. We are also working on tools, interfacing exciting with packages operating on the next higher length scale.
exciting is developer-friendly through a clean and fully documented programming style, a modern source-code management, a dynamical build system, and automated tests. At the same time it is user-friendly, comprising various tools to create and validate input files and to analyze results. Powerful packages are nourished from world-wide collaborations. Hence we are aiming at an open, transparent development process and encourage contributions from outside.
How to cite the exciting code
General references for the exciting code as well as for its specific functionalities are found here.
A list of publications containing results utilizing the exciting code can be found here.
The exciting logo can be downloaded here.