EXCITING
Encyclopedia
Exciting is a state-of-the-art full-potential linearized augmented plane wave (FP-LAPW) code which uses quantum mechanics
, specifically density functional theory
(DFT), to determine the physical properties of solids and molecules. Augmented plane waves provide an almost ideal basis set
for computing the Hamiltonian matrix for a periodic solid, and allow for tightly bound core and semi-core electrons to be treated on the same footing as valence electrons.
The EXCITING code is designed so that new methods in DFT can be implemented quickly and reliably. For example, it is currently the only code available that can perform exact exchange optimized effective potential (EXX-OEP) calculations for non-collinear systems with full treatment of the core-valence interaction.
EXCITING is freely available and released under the GNU General Public License
.
In 2009 the code has split into two branches – “exciting”, primarily developed at the University of Leoben
, and “elk”, primarily developed at the Free University of Berlin
and at the Max Planck Institute for Microstructure Physics
.
Quantum mechanics
Quantum mechanics, also known as quantum physics or quantum theory, is a branch of physics providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. It departs from classical mechanics primarily at the atomic and subatomic...
, specifically density functional theory
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
(DFT), to determine the physical properties of solids and molecules. Augmented plane waves provide an almost ideal basis set
Basis set
Basis set can refer to:* Basis * Basis set...
for computing the Hamiltonian matrix for a periodic solid, and allow for tightly bound core and semi-core electrons to be treated on the same footing as valence electrons.
The EXCITING code is designed so that new methods in DFT can be implemented quickly and reliably. For example, it is currently the only code available that can perform exact exchange optimized effective potential (EXX-OEP) calculations for non-collinear systems with full treatment of the core-valence interaction.
EXCITING is freely available and released under the GNU General Public License
GNU General Public License
The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project....
.
In 2009 the code has split into two branches – “exciting”, primarily developed at the University of Leoben
University of Leoben
The University of Leoben, in the town of Leoben, Austria, is the country's university for mining, metallurgy, and materials.It was founded on 4 November 1840, as the Steiermärkisch-Ständische Montanlehranstalt in Styria, Austria's mining region. In 1848 Peter Tunner relocated the university to the...
, and “elk”, primarily developed at the Free University of Berlin
Free University of Berlin
Freie Universität Berlin is one of the leading and most prestigious research universities in Germany and continental Europe. It distinguishes itself through its modern and international character. It is the largest of the four universities in Berlin. Research at the university is focused on the...
and at the Max Planck Institute for Microstructure Physics
Max Planck Institute for Microstructure Physics
Situated at a lush green meadow by the river Saale, the at is a premier institute in Germany, as well as in the world, in the field of material research. It was founded in 1992 as a follow up of the Academy of Science Institute of Solid State Physics and Electron Microscopy and moved into the new...
.
External links
- ELK: http://elk.sourceforge.net/
- EXCITING: http://exciting-code.org/
- Old EXCITING releases: http://exciting.sourceforge.net