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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