Contents Examples BAND
Table of Contents
General notes on the Examples
Model Hamiltonians
.. NiCu surface alloy with GGA xc potential
.. MetaGGA functionals
.. Relativistic effects: Platinum slab
.. Spin polarization: antiferromagnetic iron
.. Graphene sheet with dispersion correction
.. H on perovskite with the COSMO solvation model
.. Applying a homogeneous electric field
.. Fixing the band gap of NiO with GGA+U
.. Fixing the band gap of ZnS with the TB-mBJ model potential
Precision and performance
.. Convenient way to specify a basis set
.. Confinement and tails options for copper dimer
Restarts
.. Restart the SCF
.. Properties on a grid
Strucure and Reactivity
.. NaCl: Bulk Crystal
.. Polyacetylene polymer calculation
.. Pd bulk
.. Ne bulk
.. Atomic energies
.. Hydrogen on Pt surface
.. Calculating the atomic forces
.. Optimizing the geometry
.. Nuclear gradient with a MetaGGA functional
.. Frequency run and transition state search
Time dependent DFT
.. Time-dependent DFT calculations for bulk silicon
.. Time-dependent DFT calculations for bulk helium
.. Time-dependent DFT calculations for bulk diamond
.. Time-dependent DFT calculations for hydrogen chain
.. Time-dependent current DFT calculations for a metal
Spectroscopy
.. hyperfine A-tensor
.. Zeeman g-tensor
.. NMR
.. EFG
Analysis
.. CO absorption on a Cu slab: fragment option and densityplot
.. Cu_slab: 2-dim. Finite temperature and orbital plot
.. NaCl: ionic fragments
.. Bader analysis
.. Band structure plot
List of examples
Model Hamiltonians
NiCu surface alloy with GGA xc potential
MetaGGA functionals
Relativistic effects: Platinum slab
Spin polarization: antiferromagnetic iron
Graphene sheet with dispersion correction
H on perovskite with the COSMO solvation model
Applying a homogeneous electric field
Fixing the band gap of NiO with GGA+U
Fixing the band gap of ZnS with the TB-mBJ model potential
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