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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.



Costas Bekas 2008-09-04