EC| Variational Density-Corrected DFT (DFT) #2322
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Contributor
fbelle
commented
Oct 4, 2022
•
fbelle
commented
- Variational formulation of density-corrected DFT (DC-DFT)
- DC-DFT forces and stress tensor available for LDA/GGA/mGGA/Hybrids/HFX/ADMM
- Enabled with "DFT&ENERGY_CORRECTION&ENERGY_FUNCTIONAL DCDFT"
- Adding HFX-ADMM support in AO based linear response solver
- Adding Harris functional support for mGGA/Hybrids/HFX forces and stress tensor
- Adding regtests
- make pretty
…etaGGA XC- functionals in ground-state and correction calculation
DC-DFT: * Add regtests for DC-DFT forces and stress tensor for GGA / mGGA / Hybrids / HFX / HFX-ADMM with and without XC correction Harris: * Stress tensor for metaGGA / Hybrids / HFX / HFX-ADMM with and without XC correction * Modify existing regtest for metaGGA Harris functional to include stress tensor and test of AO response solver
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