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  • Amsterdam Modeling Suite
    Amsterdam Modeling Suite
    Atomistic Scale
    Electronic Structure
    ADF

    Understand and predict chemical properties with our fast and accurate molecular DFT code.

    Periodic DFT

    BAND & Quantum Espresso: Calculate reactivity, band gaps, optical response, and other properties for periodic systems.

    DFTB & MOPAC

    Model larger molecules and periodic systems, or prescreen many candidates, with the fast electronic structure methods DFTB and MOPAC.
    Interatomic Potentials
    ReaxFF

    Study large, chemically evolving systems with ReaxFF molecular dynamics.

    Machine Learning Potentials

    Use preparametrized ML potentials M3GNET, ANI-1ccx or your own models.

    Force Fields

    GFN-FF, Apple&P, UFF, and more- (polarizable) force fields.
    Meso- & Macroscale
    kMC and Microkinetics

    Predict catalytic turn-over frequencies with microkinetics and kinetic Monte Carlo.
    Bumblebee: OLED stacks

    3D kinetic Monte Carlo for simulating OLED device-level physics
    Fluid Thermodynamics
    COSMO-RS

    Quick physical property predictions, thermodynamic properties in solution, and solvent screening.

    Amsterdam Modeling Suite: computational chemistry with expert support to advance your chemistry & materials R&D

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  • Applications
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    OLED workflows

    Automatic workflows to simulate physical vapor deposition and calculate properties for OLED device modeling.
    ChemTraYzer2

    Automatically extract reaction pathways and reaction rates from reactive MD trajectories.
    Conformers

    Easily generate, screen, refine, and select conformers. Pass on to other modules for conformational averaging.
    Reactions Discovery

    Predict chemical (side) reactions from nothing but constituent molecules.
    AMS Driver
    Properties

    Calculate frequencies, phonons, and more. Use forces and energies from AMS or external engines.
    PES Exploration

    Minimize structures, find transitions states, scan multiple coordinates.
    Molecular Dynamics

    Use advanced thermo- and barostats, non-equilibrium and accelerated MD, molecule gun.

    Monte Carlo

    Grand Canonical Monte Carlo to study absorption, (dis)charge processes.
    Interfaces
    ParAMS

    Versatile graphical and python scripting tools to create training sets and parametrize DFTB, ReaxFF, and machine learned potentials.
    PLAMS

    Versatile python scripting interface to create your own computational chemistry workflows
    GUI

    Powerful graphical interface to set up, run, and analyze calculations. Even across different platforms.
    VASP

    Interface to popular plane-wave code VASP. Easily set up PES Scans to create training data.

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Home > Documentation

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  • Documentation
  • Tutorials
  • Installation
  • Keywords Index
  • General
    • Introduction
    • Feature List
      • Model Hamiltonians
      • Structure and Reactivity
      • Spectroscopy and Properties
      • Charge transport
      • Analysis
    • 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?
      • Available Basis Sets
      • More Basis input options
      • Confinement of basis functions
      • Manually specifying AtomTypes (expert option)
      • Basis Set Superposition Error (BSSE)
    • 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
    • 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)
      • 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
      • 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/
  • Solvation

Solvation¶

Band offers two implicit solvent models, COSMO and SM12.

  • COSMO: Conductor like Screening Model and the Solvation-key
  • Additional keys for periodic systems
  • SM12: Solvation Model 12
    • Input
Next Previous
AMS Modules
Electronic Structure
ADF: molecular DFT Periodic DFT DFTB & MOPAC
Interatomic Potentials
ReaxFF ML Potentials Force Fields
Kinetics
kMC and Microkinetics Bumblebee: OLEDs
Macroscale
COSMO-RS
Application Areas
Research Topics
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Where to use AMS?
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Tools
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Conformers OLED workflows Reaction analysis Reaction discovery
AMS Driver
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Python Utilities
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