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  • Keywords Index
  • General
    • Introduction
    • What’s new in DFTB?
      • New in DFTB2022.1
      • New in DFTB2021.1
      • New in DFTB2020
      • New in DFTB2019.3
      • New in DFTB2019.1
      • New in DFTB2018
        • New features
        • AMS: a new driver program
  • AMS driver’s tasks and properties
    • Geometry, System definition
    • Tasks: exploring the PES
    • Properties in the AMS driver
  • Model Hamiltonians
    • Slater-Koster based DFTB
    • Extended tight-binding (xTB)
    • Model Hamiltonian
    • Dispersion correction
    • Solvation (GBSA)
    • SCC details and spin-polarization
    • k-space integration
    • xTB specific keywords
    • Technical options
  • Spectroscopy and properties
    • Electronic structure of periodic systems
    • Excited states with time-dependent DFTB
    • Excited state gradients
    • Frequencies, phonons, VCD
    • Vibrationally resolved electronic spectra
    • Stress tensor, Elasticity
    • Charges, Bond Orders, Dipole Moment, Polarizability
    • Fragment orbital analysis
    • NBO analysis
  • Electronic transport (NEGF)
    • Transport with NEGF in a nutshell
    • Simulations work flow
    • Conductance input options
    • Miscellaneous remarks on DFTB-NEGF
  • Charge transport (transfer integrals)
    • Charge transfer integrals direct method
  • Examples
    • Model Hamiltonians
      • Example: SCC-DFTB aspirin
      • Example: Smeared Fermi-Dirac occupations
      • Example: Periodic aspirin
      • Example: GO aspirin DFTB-SCC
      • Example: DFTB3 CH3COO-
      • Example: DFTB3 dispersion
      • Example: DFTB3 dispersion periodic
      • Example: Unpaired electrons cyclobutadiene
      • Example: Spin polarized O2
      • Example: Orbital dependent spin-polarized CH
      • Example: NaCl fractional coordinates
      • Example: NaCl slab
      • Example: OH- noSCC
      • Example: OH- SCC
      • Example: Single Point H2 MOF
      • Example: Single point COF5
      • Example: Single point COF5, 2D
      • Example: Single point COF5, 3D
      • Example: H+
      • Example: geometry optimizations in solution
      • Example: Precision: k-space integration
      • Example: External potential at nuclei
      • Example: Restart DFTB
      • Example: System input from file
    • Geometry Optimization
      • Example: GO formaldehyde noSCC
      • Example: GO formaldehyde SCC
      • Example: GO aspirin SCMGO
      • Example: GO H3COO- DFTB3
      • Example: GO cyclobutadiene spin-polarized
      • Example: GO cyclobutadiene unpaired electrons
      • Example: GO ethane 0D, 1D, 2D, 3D
      • Example: GO poly-ethyleen
      • Example: Restarting a geometry optimization
      • Example: GO with constraints
      • Example: GO with restraints
      • Example: GO BakerSet SCMGO
      • Example: GO polyethylene SCMGO plams
      • Example: geometry optimizations: automations
      • Example: Geometry optimization for an excited state
      • Example: Geometry optimization following a specific excited state
    • PESScan, Linear Transit, Transition State, NEB
      • Example: Linear transit
      • Example: Linear Transit periodic
      • Example: PESScan ethane
      • Example: PES scan and transition state search for H2 on graphene
      • Example: Transition state search Ethane
      • Example: TS H2O on frozen MgO
      • Example: TS partial Hessian and constraints
    • Electronic structure of periodic systems
      • Example: Effective mass
    • Excited States
      • Example: Fullerene excitations
      • Example: Excitations Ir(ppy)3
      • Example: Excitations Davidson algorithm
      • Example: Excitations transition charges on the fly
      • Example: Excitations exact diagonalization
      • Example: Excited state gradients: plams
      • Example: Excitations SOT filter
      • Example: Orbital dependent DFTB: Excitations
      • Example: Excitations benchmark
      • Example: Test parallelization
    • Vibrations, IR spectra, Normal Modes, VCD
      • Example: GO and frequencies aspirin
      • Example: Normal modes (frequencies) for aspirin
      • Example: Frequencies H2O
      • Example: Frequencies OH-
      • Example: Frequencies H2 slab
      • Example: GO and frequencies C60
      • Example: Excited states frequencies
      • Example: Vibration resolved electronic spectrum: plams
      • Example: Vibrational circular dichroism
    • Phonons
      • Example: Phonons graphene
      • Example: Phonons with isotopes
      • Example: Diamond under pressure
    • Stress tensor, Elasticity
      • Example: Stress tensor
      • Example: Analytical stress tensor Urea
      • Example: Elastic tensor
    • Molecular Dynamics
      • Example: Molecular dynamics
      • Example: MD ethylene graphene
      • Example: MD hydrogen
      • Example: MD hydrogen long run
      • Example: MD periodic
    • Electronic transport, NEGF
      • Example: Electronic transport with NEGF
      • Example: Charge transfer integrals Alq3 dimer
    • Analysis
      • Example: Bond orders
      • Example: Fragment Orbital analysis
      • Example: 3D fields on a grid, QTAIM
      • Example: Band structure with user-defined BZ path
      • Example: NBO analyse H2O
  • Parameterizations
    • Parameter meta-info
    • Slater-Koster based DFTB
      • Available parameter sets
        • DFTB.org
        • QUASINANO
        • Dresden
      • Files in the resources directory
        • Slater-Koster files
        • Additional .yaml files
        • Basis function information in .rkf files
    • Extended tight-binding (xTB)
  • Required citations
    • General references
    • Parameter references
  • References
    • Slater-Koster based DFTB
      • General Description
      • Parameter sets
        • QUASINANO2013.1
      • QUASINANO2015
      • Dresden
      • DFTB.org
    • Extended tight-binding (xTB)
    • External programs and Libraries
  • Keywords
    • Links to manual entries
    • Summary of all keywords
DFTB
  • Documentation/
  • DFTB/
  • Index

Index

A | B | C | D | E | F | G | H | I | K | L | M | N | P | S | T | V | X | Y | Z

A

  • AMS driver, [1]
  • Atomic charges
  • Atoms

B

  • Band structure
  • Bond orders
  • Bulk modulus

C

  • Charge
  • charge transport properties
  • Coordinates

D

  • Dipole Gradients
  • Dipole Moment
  • Dispersion correction

E

  • Elastic tensor, [1], [2]
  • electron mobility
  • Electronic transport
  • Entropy

F

  • Fat bands
  • fluorescence
  • Franck-Condon factors
  • Free energy
  • Frequencies

G

  • GBSA
  • GCMC (Grand Canonical Monte Carlo)
  • Geometry
  • Geometry Optimization
  • GFN-xTB

H

  • Hessian, [1]
  • hole mobility
  • Homogeneous Electric Field

I

  • Infrared (IR) spectra / Normal Modes
  • Internal energy
  • IRC (Intrinsic Reaction Coordinate)
  • Isotopes

K

  • k-space integration

L

  • Lattice Vectors
  • Linear Transit

M

  • Molecular Dynamics
  • Molecules detection

N

  • NEB (Nudged Elastic Band)
  • NEGF
  • Normal modes
  • Nuclear Gradients / Forces

P

  • PES
  • PES point character
  • PESScan (Potential Energy Surface Scan)
  • Phonons, [1]
  • phosphorescence
  • Point Charges
  • Potential Energy Surface

S

  • Shear modulus
  • Single Point
  • Slater-Koster based DFTB
  • Solvation model
  • Specific heat
  • Stress tensor

T

  • Task
  • Thermodynamic properties, [1]
  • Transition State Search

V

  • VCD (Vibrational Circular Dichroism)
  • Vibrational Analysis
  • vibrationally resolved electronic spectra

X

  • xTB
  • xyz

Y

  • Young modulus

Z

  • Zero-point energy

  • Application Areas

    • Batteries & PVs
    • Bonding Analysis
    • Catalysis
    • Heavy Elements
    • Inorganic Chemistry
    • Life Sciences
    • Materials Science
    • Nanotechnology
    • Oil and Gas
    • Organic Electronics
    • Polymers
    • Spectroscopy
    • Supercomputer / HPC
    • Teaching Computational Chemistry with AMS
  • Products

    • AMS Driver
    • ADF
    • BAND
    • COSMO-RS
    • DFTB
    • GUI
    • ML Potentials & FF
    • MOPAC
    • ParAMS
    • PLAMS
    • Quantum ESPRESSO
    • ReaxFF
    • Workflows
  • Support

    • Brochure
    • Consulting & Contract Research
    • Discussion List
    • Documentation
    • Downloads
    • FAQs
    • GUI Tutorials
    • Installation
    • Literature Highlights
    • Papers Citing ADF
    • Release Notes
    • Support Overview
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  • About Us

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