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  • Keywords Index
  • General
    • Introduction
    • Feature List
      • Model Hamiltonians
      • Structure and Reactivity
      • Spectroscopy and Properties
      • Charge transport
      • Analysis
    • What’s new in Band 2022.1
    • What’s new in Band 2021.1
    • What’s new in Band 2020
    • Input
      • General remarks on input structure and parsing
      • Keys
      • Blocks
      • Including an external file
      • Units
  • AMS driver’s tasks and properties
    • Geometry, System definition
    • Tasks: exploring the PES
    • Properties in the AMS driver
  • Model Hamiltonians
    • Density Functional (XC)
      • LDA/GGA/metaGGA
      • Dispersion Correction
        • D4(EEQ)
        • D3 and D3-BJ
      • Model Potentials
      • Non-Collinear Approach
      • LibXC Library Integration
      • Range-separated hybrid functionals
      • Defaults and special cases
      • GGA+U
      • OEP
      • DFT-1/2
    • Relativistic Effects and Spin
      • Spin polarization
      • Relativistic Effects
    • Solvation
      • COSMO: Conductor like Screening Model and the Solvation-key
      • Additional keys for periodic systems
      • SM12: Solvation Model 12
        • Input
    • Electric and Magnetic Fields
      • Electric Field
      • Magnetic Field
      • Atom-wise fuzzy potential
    • Nuclear Model
  • Accuracy and Efficiency
    • Basis set
      • Basis input block
      • Which basis set should I use?
      • Frozen core
      • Available Basis Sets
      • More Basis input options
      • Confinement of basis functions
      • Manually specifying AtomTypes (expert option)
      • Basis Set Superposition Error (BSSE)
      • Alternative elements / Virtual crystal approximation
    • K-Space
      • KSpace input block
        • Regular K-Space grid
        • Symmetric K-Space grid (tetrahedron method)
      • Recommendations for k-space
    • Numerical Integration
      • Becke Grid
      • Radial grid of NAOs
      • Voronoi grid (deprecated)
    • Density Fitting
      • Zlm Fit
        • Expert options
      • STO Fit (Deprecated)
    • Hartree–Fock RI
    • Self Consistent Field (SCF)
      • SCF block
      • Convergence
      • DIIS
      • Multisecant
      • DIRIS
    • More Technical Settings
      • Linear Scaling
      • Dependency
      • Screening
      • Direct (on the fly) calculation of basis and fit
      • Fermi energy search
      • Block size
  • Spectroscopy and Properties
    • Frequencies and Phonons
    • Elastic Tensor
    • Optical Properties: Time-Dependent Current DFT
      • Insulators, semiconductors and metals
      • Frequency dependent kernel
      • EELS
      • Input Options
        • NewResponse
        • OldResponse
    • ESR/EPR
    • Nuclear Quadrupole Interaction (EFG)
    • NMR
    • Effective Mass
    • Properties at Nuclei
    • X-Ray Form Factors
    • Dipole moment and Berry Phase
  • Analysis
    • Density of States (DOS)
      • Gross populations
      • Overlap populations
    • Band Structure
      • User-defined path in the Brillouin zone
      • Definition of the Fat Bands
      • Band Gap
      • Calculation of the Fermi Surface
    • Charges
      • Default Atomic Charge Analysis
      • Bader Analysis (AIM)
    • Fragments
    • Energy Decomposition Analysis
      • Periodic Energy Decomposition Analysis (PEDA)
      • Periodic Energy Decomposition Analysis and natural orbitals of chemical valency (PEDA-NOCV)
    • Local Density of States (STM)
    • 3D field visualization with BAND
  • Electronic Transport (NEGF)
    • Transport with NEGF in a nutshell
      • Self consistency
      • Contour integral
      • Gate potential
      • Bias potential
    • Workflow
    • Input options
      • SGF Input options
      • NEGF Input options (no bias)
      • NEGF Input options (with bias)
      • NEGF Input options (alignment)
    • Troubleshooting
    • Miscellaneous remarks on BAND-NEGF
      • Store tight-binding Hamiltonian
  • Expert Options
    • Restarts
      • Restart key
      • Grid
      • Plots of the density, potential, and many more properties
      • Orbital plots
      • Induced Density Plots of Response Calculations
      • NOCV Orbital Plots
      • NOCV Deformation Density Plots
      • LDOS (STM)
      • Electron Energy Density
      • Save
    • Symmetry
      • Symmetry breaking for SCF
    • Advanced Occupation Options
  • Troubleshooting
    • Recommendations
      • Model Hamiltonian
        • Relativistic model
        • XC functional
      • Technical Precision
      • Performance
        • Reduced precision
        • Memory usage
        • Reduced basis set
        • Frozen core for 5d elements
        • Performance on machines with many cores
    • Troubleshooting
      • SCF does not converge
        • Finite temperature during geometry optimization
      • Geometry does not converge
      • Negative frequencies in phonon spectra
      • Too much scratch disk space is used
      • Basis set dependency
        • Using confinement
        • Removing basis functions
      • Frozen core too large
    • Various issues
      • Understanding the logfile
      • Breaking the symmetry
      • Labels for the basis functions
      • Reference and Startup Atoms
      • Numerical Atoms and Basis functions
    • Warnings
      • Warnings specific to periodic codes (BAND, DFTB)
  • Examples
    • Introduction
    • Model Hamiltonians
      • Example: Spin polarization: antiferromagnetic iron
      • Example: Applying a Magnetic Field
      • Example: Graphene sheet with dispersion correction
      • Example: H on perovskite with the COSMO solvation model
      • Example: Applying a homogeneous electric field
      • Example: Finite nucleus
      • Example: Fixing the Band gap of NiO with GGA+U
      • Example: Fixing the band gap of ZnS with the TB-mBJ model potential
      • Example: DFT-1/2 method for Silicon
    • Precision and performance
      • Example: Convenient way to specify a basis set
      • Example: Tuning precision and performance
      • Example: Multiresolution
      • Example: BSSE correction
      • Example: Speed up SCF during geometry optimization
    • Restarts
      • Example: Restart the SCF
      • Example: Restart SCF for properties calculation
      • Example: Properties on a grid
    • NEGF
      • Example: Main NEGF flavors
      • Example: NEGF with bias
      • Example: NEGF using the non-self consistent method
    • Structure and Reactivity
      • Example: NaCl: Bulk Crystal
      • Example: Transition-State search using initial Hessian
      • Example: Atomic energies
      • Example: Calculating the atomic forces
      • Example: Optimizing the geometry
    • Time dependent DFT
      • Example: TD-CDFT for MoS2 Monolayer (NewResponse)
      • Example: TD-CDFT for Copper (NewResponse)
      • Example: TDCDFT: Plot induced density (NewResponse)
      • Example: TD-CDFT for bulk diamond (OldResponse)
    • Spectroscopy
      • Example: Hyperfine A-tensor
      • Example: Zeeman g-tensor
      • Example: NMR
      • Example: EFG
      • Example: Phonons
    • Analysis
      • Example: CO absorption on a Cu slab: fragment option and densityplot
      • Example: Grid key for plotting results
      • Example: H2 on [PtCl4]2-: charged molecules and PEDA
      • Example: CO absorption on a MgO slab: fragment option and PEDA
      • Example: CO absorption on a MgO slab: fragment option, PEDA and PEDANOCV
      • Example: Bader analysis
      • Example: Properties at nuclei
      • Example: Band structure plot
      • Example: Effective Mass (electron mobility)
      • Example: Generating an Excited State with and Electron Hole
      • Example: LDOS (STM) for a BN slab
    • List of Examples
  • Required Citations
    • General References
    • Feature References
      • Geometry optimization
      • TDDFT
      • Relativistic TDDFT
      • Vignale Kohn
      • NMR
      • ESR
      • NEGF
    • External programs and Libraries
  • Keywords
    • Links to manual entries
    • Summary of all keywords
BAND
  • Documentation/
  • BAND/
  • Model Hamiltonians

Model Hamiltonians¶

  • Density Functional (XC)
    • LDA/GGA/metaGGA
    • Dispersion Correction
    • Model Potentials
    • Non-Collinear Approach
    • LibXC Library Integration
    • Range-separated hybrid functionals
    • Defaults and special cases
    • GGA+U
    • OEP
    • DFT-1/2
  • Relativistic Effects and Spin
    • Spin polarization
    • Relativistic Effects
  • Solvation
    • COSMO: Conductor like Screening Model and the Solvation-key
    • Additional keys for periodic systems
    • SM12: Solvation Model 12
  • Electric and Magnetic Fields
    • Electric Field
    • Magnetic Field
    • Atom-wise fuzzy potential
  • Nuclear Model
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