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 ...

With simulation-based weld quality and residual stress engineering, you can: Check if the weld will perform as well as the parent material and will not affect the ability of the parent material to perform as stated in its ...

Atomistix ToolKit (ATK) is a software package that offers unique capabilities for simulating nanostructures on the atomic scale. Users can work with either the Virtual NanoLab GUI or using Python scripts. 

"The computer program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave (PAW) method. The program is applicable to ...

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

ABAQUS sold as part of the SIMULIA package. SIMULIA delivers a scalable suite of unified analysis products that allow all users, regardless of their simulation expertise or domain focus, to collaborate and seamlessly share ...

AIMPRO is "a modelling technique for calculating the structural, electrical, optical and mechanical properties of molecules. Techniques such as AIMPRO are used to study Defect Engineering, which relates to the use of ...

"GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. More ...

DEFORM is a suite of programs designed to analyze metal forming, heat treatment, machining and mechanical joining processes.

APE (Atomic Pseudopotential Engine) is a tool for generating atomic pseudopotentials within a Density-Functional Theory framework. It is distributed under the GPL and it produces pseudopotential files suitable for use with ...