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.

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