Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. New Features in this release parameters for DFTB parameters for revDSD double hybrid functionals serialization of calculation results to JSON or TOM
ConspectusQuantum chemical methods are nowadays able to determine properties of larger chemical syst...
Hybrids combining many-body methods and DFT Goal: improve the accuracy of present-day DFT 1 Multicon...
The implementation, optimization, and performance of various DFT-D schemes have been tested on model...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DF...
Feature release Allow pairwise resolved dispersion calculation Allow linking against MKL real time ...
DFTB is a method that parameterize the DFT through a taylor expansion of a referance density. From t...
The PBE-QIDH and SOS1-PBE-QIDH double-hybrid density functionals are merged with a pair of dispersio...
The D4 model is presented for the accurate computation of London dispersion interactions in density ...
A damped London dispersion interaction is generally adopted in empirical dispersion corrections on d...
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the ve...
A reformulated version of Grimme’s most recent DFT dispersion correction with Becke–Johnson damping ...
22.1 Added Real time electronic dynamics for xTB Hamiltonian Real time electronic dynamics for ran...
Periodic DFT calculations employing the PBE, PBE0 and B3LYP functionals coupled with different dispe...
ConspectusQuantum chemical methods are nowadays able to determine properties of larger chemical syst...
Hybrids combining many-body methods and DFT Goal: improve the accuracy of present-day DFT 1 Multicon...
The implementation, optimization, and performance of various DFT-D schemes have been tested on model...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DF...
Feature release Allow pairwise resolved dispersion calculation Allow linking against MKL real time ...
DFTB is a method that parameterize the DFT through a taylor expansion of a referance density. From t...
The PBE-QIDH and SOS1-PBE-QIDH double-hybrid density functionals are merged with a pair of dispersio...
The D4 model is presented for the accurate computation of London dispersion interactions in density ...
A damped London dispersion interaction is generally adopted in empirical dispersion corrections on d...
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the ve...
A reformulated version of Grimme’s most recent DFT dispersion correction with Becke–Johnson damping ...
22.1 Added Real time electronic dynamics for xTB Hamiltonian Real time electronic dynamics for ran...
Periodic DFT calculations employing the PBE, PBE0 and B3LYP functionals coupled with different dispe...
ConspectusQuantum chemical methods are nowadays able to determine properties of larger chemical syst...
Hybrids combining many-body methods and DFT Goal: improve the accuracy of present-day DFT 1 Multicon...
The implementation, optimization, and performance of various DFT-D schemes have been tested on model...
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