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BAND BAND BAND
  • Installation
    • Windows
    • Linux
    • MacOS
    • Package manager Install optional components
  • Tutorials
    • Getting started
    • All tutorials
  • AMS Driver
    • Geometry and System
    • Geometry Optimization
    • Molecular Dynamics
    • Nudged Elastic Band (NEB)
    • PES Exploration
    • PES Scan, Linear Transit
    • Transition State Search
    • Vibrational Spectroscopy
  • Engines
    • ADF Molecular DFT
    • BAND Periodic DFT
    • DFTB Semi-empirical
    • ForceField AMBER, UFF, APPLE&P...
    • GFNFF Force field
    • Hybrid QM/MM and mixed methods
    • ML Potential Machine Learning potentials
    • MOPAC Semi-empirical
    • Quantum ESPRESSO Periodic DFT
    • VASP Periodic DFT
    • ReaxFF Reactive force field
    • ASE engine Use any ASE calculator
  • Meso/Macro
    • COSMO-RS Thermodynamic properties of fluids
    • Bumblebee OLED device modeling
    • Microkinetics
    • Zacros Kinetic Monte Carlo
  • Tools
    • GUI Graphical User Interface
    • ParAMS Parametrization tool
    • Simple Active Learning On-the-fly training of ML
    • OLED Deposition and Properties Multiscale OLED modeling
    • Reactions Discovery Automatic reaction-discovery workflow
    • ACE Reaction Network Generation of reaction networks
    • Conformers Conformers generation
    • MD Trajectory Analysis Analysis of MD trajectories
    • ChemTraYzer2 Detect reactions from MD simulations
    • Utilities Various utility tools
  • Scripting
    • Python Scripting Examples Examples for Python scripting
    • PLAMS Python Library for Automating Molecular Simulations
    • amspython Python stack shipped with AMS
    • pyCRS Python Scripting with COSMO-RS
    • SCM Base Library Python library with core modules
    • reactmap Atom mapping between reactants and products
    • Command-line tools
    • ASE calculator
    • pyZacros Python Library Zacros (Kinetic Monte Carlo)
  • AMS2026.1
  • Other versions
  • BAND
  • Index
  • General
    • Introduction
    • Feature List
    • What’s new in Band 2025.1
    • Older releases
    • Input
  • AMS driver’s tasks and properties
  • Model Hamiltonians
    • Density Functional (XC)
    • Relativistic Effects and Spin
    • Solvation
      • COSMO: Conductor like Screening Model and the Solvation-key
      • Additional keys for periodic systems
      • SM12: Solvation Model 12
    • Electric and Magnetic Fields
    • Nuclear Model
  • Accuracy and Efficiency
    • Basis set
    • K-Space
    • Numerical Integration
    • Density Fitting
    • Hartree–Fock RI
    • Self Consistent Field (SCF)
    • MBPT scheme
    • More Technical Settings
  • Spectroscopy and Properties
    • Frequencies and Phonons
    • Elastic Tensor
    • Optical Properties: Time-Dependent Current DFT
    • ESR/EPR
    • Nuclear Quadrupole Interaction (EFG)
    • NMR
    • Effective Mass
    • Properties at Nuclei
    • X-Ray Form Factors
    • Dipole moment and Berry Phase
    • GW
  • Analysis
    • Density of States (DOS)
    • Band Structure
    • Charges
    • Fragments
    • Energy Decomposition Analysis
    • Local Density of States (STM)
    • 3D field visualization with BAND
  • Electronic Transport (NEGF)
  • Expert Options
    • Restarts
    • Symmetry
    • Advanced Occupation Options
  • Troubleshooting
    • Recommendations
    • Troubleshooting
    • Various issues
    • Warnings
  • Required Citations
  • Examples
    • Example: Spin polarization: antiferromagnetic iron
    • Example: Applying a Magnetic Field (S . B)
    • Example: Applying a Magnetic Field (L . B)
    • 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: Hubbard combined with spin flip
    • Example: Fixing the band gap of ZnS with the TB-mBJ model potential
    • Example: DFT-1/2 method for Silicon
    • 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
    • Example: eigenvalue-only self-consistent GW@PBE calculation: Ne with GTO type basis set
    • Example: Restart the SCF
    • Example: Restart SCF for properties calculation
    • Example: Properties on a grid
    • Example: DOS and BandStructure from a previous calculation
    • Example: Main NEGF flavors
    • Example: NEGF with bias
    • Example: NEGF using the non-self consistent method
    • Example: NaCl: Bulk Crystal
    • Example: Transition-State search using initial Hessian
    • Example: Atomic energies
    • Example: Calculating the atomic forces
    • Example: Optimizing the geometry
    • 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)
    • Example: Hyperfine A-tensor
    • Example: Zeeman g-tensor
    • Example: NMR
    • Example: EFG
    • Example: Phonons
    • Example: eigenvalue-only self-consistent GW@PBE calculation: H2O
    • Example: eigenvalue-only self-consistent GW@PBE calculation: Ne with GTO type basis set
    • 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
  • Keywords
  • KF output files
  • FAQ
  1. Documentation /
  2. BAND /
  3. Model Hamiltonians

Model Hamiltonians¶

  • Density Functional (XC)
  • Relativistic Effects and Spin
  • Solvation
    • COSMO: Conductor like Screening Model and the Solvation-key
    • Additional keys for periodic systems
    • SM12: Solvation Model 12
  • Electric and Magnetic Fields
  • Nuclear Model
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AMS driver’s tasks and properties
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Density Functional (XC)

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