IPython is a notebook-based interface to interactive computing, including powerful shells, a browser-based notebook interface with support for code, rich text, mathematical expressions, inline plots, and other rich media, ...

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general ...

"The package fhi98PP [1] in the present update of 27-06-03 allows one to: Generate norm-conserving pseudopotentials of the Hammann [2] and Troullier-Martins [3] types, employing common parameterizations of the local-density ...

COMPRO facilitates the analysis of complex composite structures and allow: prediction of deformations and recommendations for tool compensation, calculation of residual stresses in composite structures, simulation of hybrid ...

DREAM3D allows users to reconstruct and analyze 3D microstructures from a variety of sources including EBSD data (TSL & Oxford Instruments) and synthetically generated sources. In addition, the program allows the user to ...

deMon (density of Montréal) is a software package for density functional theory (DFT) calculations. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham ...

 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.