Modeling tools from the Department of Materials Science and Engineering.
Releases
EMTO5.8
Short description
DFT-based self-consistent atomic-scale first-principles solver for solids. Suitable for metallic materials, multicomponent alloys, paramagnetism, all-electron, etc. Limitations: DFT-systems, close-packed metals, limited lattice relaxation.
Special features
Full Charge Density. Alloy Theory.
Realm
Chemically and magnetically complex metallic alloys. Binary and multicomponent alloys, stainless steels, high entropy alloys, paramagnetic systems, etc.
