About STATE †
STATE (Simulation Tool for Atom TEchnology) is plane-wave pseudopotential implementation of the electronic structure calculations and ab intio molecular dynamics simulations based on density functional theory within the local, semilocal, and nonlocal density functional.
- Electronic minimization
- Davidson
- RMS-DIIS (Residual Minimization Method/Direct Inversion in Iterative subspace)
- Electronic structure analysis
- Density of states, partial density of states
- Band structure
- Crystal orbital overlap population
- STM simulation
- Structural optimization
- Quenched Molecular dynamics
- Generalized Direct Inversion in Iterative Subspace (GDIIS)
- Reaction path search
- Nudged Elastic Band (NEB) method
- Climbing Image nudged elastic band (CINEB) method
- Molecular dynamics
- NVE ensemble
- NVT ensemble (velocity-scaling,Nose-Hoover)
- Free energy sampling
- Blue moon ensemble
- Metadynamics
- Real-space projection of nonlocal pseudopotential
- Accurate slab calculation with the effective screening medium (ESM) method
- Electrified slab calculation with the ESM method
STATE is written in the fortran90 and parallized with MPI and Open MPI.
STATE is not yet in the public domain. Please contact the developers if you are interested in using it.
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