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.