Capabilities

The main characteristics of the CPMD code include:

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wavefunction optimization: direct minimization and diagonalization

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geometry optimization: local optimization and simulated annealing

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molecular dynamics: NVE, NVT, NPT ensembles.

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path integral MD, free-energy path-sampling methods

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response functions and many electronic structure properties

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time-dependent DFT (excitations, molecular dynamics in excited states)

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LDA, LSD and many popular gradient correction schemes

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isolated systems and system with periodic boundary conditions; k-points

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Hybrid quantum mechanical / molecular mechanics calculations (QM/MM)

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coarse-grained non-Markovian meta-dynamics

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works with norm conserving or ultra-soft pseudopotentials

For more details and additional features see the remainder of this manual.