features
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| features [2020/08/21 10:15] – external edit 127.0.0.1 | features [2026/08/21 08:54] (current) – [Ab-initio electronic structure theory methods using the QUICKSTEP module] fstein | ||
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| * Density-Functional Theory (DFT) energies and forces | * Density-Functional Theory (DFT) energies and forces | ||
| * Hartree-Fock (HF) energies and forces | * Hartree-Fock (HF) energies and forces | ||
| - | * Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces | + | * Moeller-Plesset 2nd order perturbation theory (MP2), Scaled-Opposite-Spin-MP2 (SOS-MP2), Random-Phase-Approximation (RPA): |
| - | * Random Phase Approximation (RPA) energies | + | * Double-Hybrid Functionals based on MP2, SOS-MP2 and RPA: energies |
| * 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) | ||
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| * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE | * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE | ||
| * Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS | * Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS | ||
| - | * Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including B3LYP, PBE0 and MCY3 | + | * Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) or RI-based Hartree-Fock-exchange (RI-HFX) including B3LYP, PBE0 and MCY3 |
| - | * Double-hybrid XC functionals including B2PLYP and B2GPPLYP | + | |
| * Additional XC functionals via LibXC | * Additional XC functionals via LibXC | ||
| * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models | * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models | ||
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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) | ||
| + | * Machine-learning based density-functional Skala developed by Microsoft | ||
| ===== Ab-initio Molecular Dynamics ===== | ===== Ab-initio Molecular Dynamics ===== | ||
features.1598004913.txt.gz · Last modified: by 127.0.0.1