One DFT code that can handle (at least) principally thousands of atoms. Basis functions are atomic orbitals. / SIESTA is both a method and its computer program implementation, to perform efficient electronic structure ...

"FHI-aims is an accurate all-electron, full-potential electronic structure code package for computational materials science, offering: Density functional theory (LDA, GGAs) for isolated molecules and periodic systems ...

Model molecules, surfaces and bulk with fast & accurate DFT or semi-empirical (MOPAC, DFTB) methods and study the reactivity in large, complex systems (ReaxFF) with the ADF modeling suite. A single integrated GUI ensures ...

BigDFT is an ab initio code based on Daubechies wavelets.

CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. It uses the robust methods of a plane-wave basis set and pseudopotentials.

"GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration ...

CalculiX is a free finite element analysis software. "With CalculiX Finite Element Models can be build, calculated and post-processed. The pre- and post-processor is an interactive 3D-tool using the openGL API. The solver ...

Tahoe is a research-oriented platform for the development of numerical methods and material models. The goal of the work surrounding Tahoe is the simulation of stresses and deformations for situations that cannot be treated ...

Avizo is a 3D analysis software for scientific and industrial data. Wherever three-dimensional imaging data sets need to be processed, in materials science, geosciences or engineering applications, Avizo offers abundant ...

EKK�s Finite Element Method (FEM) based EKKcapcast software includes Solidification, Thermal , Fluid flow, Stress and Porosity analysis tools which can accurately identify your casting defects and help you optimize your ...