CP2K Open Source Molecular Dynamics

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features [2015/09/04 07:40] – Add Features page based on description written by Michael Barack for Debian pacakge https://tracker.debian.org/pkg/cp2k rivanvxfeatures [2019/10/03 13:49] – [Ab-initio electronic structure theory methods using the QUICKSTEP module] akozhevnikov
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   * Gas phase or Periodic boundary conditions (PBC)   * Gas phase or Periodic boundary conditions (PBC)
   * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudopotential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave approach (GPW/GAPW)   * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudopotential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave approach (GPW/GAPW)
 +  * PW DFT functionality (energy, forces, stress), including LAPW (all-electron)
   * Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core corrected (NLCC) pseudopotentials, or all-electron calculations   * Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core corrected (NLCC) pseudopotentials, or all-electron calculations
   * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE   * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE
features.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1