Software

This site contains various computational tools developed in the Widom group.

• Hybrid Monte Carlo/molecular dynamics (MCMD) programs driven by the first-principles code VASP. Some versions include replica exchange.
• Ising model Monte Carlo in dimensions 1-3. Some versions include histogram analysis.
• Replica exchange Monte Carlo for lattice models of BCC high entropy alloys that combine replica exchange with histogram analysis. This suite also includes tools to analyze short- and long-range chemical order and to evaluate entropy using the Cluster Variation Method.
• Random Penrose tiling simulations developed by Mihalkovic.
• Electronic free energy from VASP EIGENVAL files.
• A tool, pdoscar, to parse VASP DOSCAR files.
• WaveTrans is a tool to extract and plot individual wavefunctions from VASP WAVECAR files.
• We have contributed methods such as CA-CPA and Kubo transport calculation to the first-principles KKR electronic structure code MuST
• Vibrational entropy and free energy of crystalline solids can be calculated by the Covariance of Atomic Displacement (CAD) method.