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FHI-aims
FHI-aims (Fritz Haber Institute ab initio materials simulations) is a software package for computational molecular and materials science written in Fortran. It uses density functional theory and many-body Perturbation theory (quantum mechanics), perturbation theory to simulate chemical and physical properties of atoms, molecules, nanostructures, solids, and surfaces. Originally developed at the Fritz Haber Institute in Berlin, the ongoing development of the FHI-aims source code is now driven by a worldwide community of collaborating research institutions. Overview The FHI-aims software package is an all-electron, full-potential electronic structure code utilizing numeric atom-centered Basis set (chemistry), basis functions for its electronic structure calculations. The localized basis set enables the accurate treatment of all electrons on the same footing in Periodic boundary conditions, periodic and non-periodic systems without relying on the approximation for the Core electro ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
List Of Quantum Chemistry And Solid-state Physics Software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized sof ... and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Overview The following tables illustrates some of the main capabilities of notable packages: Numerical details Quantum chemistry and solid-state physics characteristics Post processing packages in quantum chemistry and solid-state physics ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |