Integrated Computational Materials Engineering (ICME)

Material Models

  • VASP is a pay-package to use and can be bought here.

  • SIESTA is an open source package to perform ab initio calculation and can be downloaded here.

  • ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.

  • Exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for exploring the physics of core electrons.

  • Jacapo

  • DFTB - The Density Functional based Tight binding method is based on a second-order expansion of the Kohn-Sham total energy in Density-Functional Theory (DFT) with respect to charge density fluctuations.

  • Turbomole

  • FHI-aims is an accurate all-electron, full-potential electronic structure code package for computational materials science.

  • Fleur is a feature-full, freely available FLAPW (full potential linearized augmented planewave) code, based on density-functional theory. The FLAPW-Method (Full Potential Linearized Augmented Plane Wave Method) is an all-electron method which within density functional theory is universally applicable to all atoms of the periodic table and to systems with compact as well as open structures