To help researchers begin their computational studies, we have collected here links and notes to useful atomic modeling software and databases. Check back as tutorials are posted for these different software suites.
The range of available software is vast! If you would like to see links here to other software please post in the forum. If you have questions about one of available software systems listed here, you can find a link to a dedicated forum thread in its listing.
Lattice dynamics code calculating thermal conductivity. (UF)
Describes heterogenous materials by an implicit solvation method for quantum Monte Carlo. (Cornell)
Implicit solvation model for solute/solvent interactions for use with VASP. (Cornell)
Predicts the structure and composition of phases for crystals, molecules, atomic clusters and defects. (Cornell)
Classical molecular dynamics code for solid state materials and soft matter. (Sandia)
Schrodinger equation solver for atomic scale modeling. (Vienna)
Electronic structure calculations and nanoscale materials modeling. Based on density functional theory, plane waves, and pseudopotentials.
Calculation of the potential energy of covalent bonds and the interatomic force.