features
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| features [2026/08/21 08:52] – [Ab-initio electronic structure theory methods using the QUICKSTEP module] fstein | features [2026/08/21 08:54] (current) – [Ab-initio electronic structure theory methods using the QUICKSTEP module] fstein | ||
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| * Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear scaling of molecular systems | * Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear scaling of molecular systems | ||
| * Excited states via time-dependent density-functional perturbation theory (TDDFPT) | * Excited states via time-dependent density-functional perturbation theory (TDDFPT) | ||
| + | * Bandstructure-calculations within the GW-approximation | ||
| + | * Optical properties using the Bethe-Salpeter-equation | ||
| * K-Point-technique supported for a variety of methods (DFT, RI-based Hartree-Fock) | * K-Point-technique supported for a variety of methods (DFT, RI-based Hartree-Fock) | ||
| * Machine-learning based density-functional Skala developed by Microsoft | * Machine-learning based density-functional Skala developed by Microsoft | ||
features.txt · Last modified: by fstein