338 Database entries


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OS: Linux

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Methods: dft

Methods: md

Car-Parrinello Molecular Dynamics


wavefunction optimization: direct minimization and diagonalization
geometry optimization: local optimization and simulated annealing
molecular dynamics: NVE, NVT, NPT ensembles.
path integral MD, free-energy path-sampling methods
response functions and many electronic structure properties
time-dependent DFT (excitations, molecular dynamics in excited states)
LDA, LSD and many popular gradient correction schemes
isolated systems and system with periodic boundary conditions; k-points
Hybrid quantum mechanical / molecular mechanics calculations (QM/MM)
coarse-grained non-Markovian meta-dynamics
works with norm conserving or ultra-soft pseudopotentials