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MD-kMC Highlights


software for simulating atomistic processes, molecular mechanics, nanotechnology, multiscale modeling, physical modeling software, carbon nanostructures, thermal conductivity, NEMD, nonequilibrium molecular dynamics, parallel calculations, newton optimization, quasi-newton, conjugated gradient, nudged elastic bands, NEB, dimer method, NVE, NVT, simulation annealing, lattice kinetic Monte Carlo, dynamic kinetic Monte Carlo
MD-kMC: capabilities

MD-kMC code is an integrated environment for different atomistic simulations based on molecular mechanics, molecular dynamics, and kinetic Monte Carlo methods using a wide set of empirical and semiempirical energy functionals. Nonequilibrium molecular dynamics method impelmented in MD-kMC allows to calculate phonon thermal conductivity.


MD-kMC: features
  • MD-kMC code includes a set of separable procedures based on a common simulation environment
  • MD-kMC simulation environment is based on an object-oriented approach using C++ classes
MD-kMC: library of potentials
  • Charge variable potentials
        QEq charge equilization method
  • Environment-dependent potentials
        Tersoff-type many body functionals (Tersoff, Brenner)
  • (Modified) embedded atom (MEAM) potentials
        Based on Baskes EAM and MEAM functionals
  • Tight Binding methods for spd orbitals
        Orthogonal TB
        Orthogonal self-consistent charge (SCC) TB
        Non-orthogonal TB
        K-point sampling

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