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General
Introduction
What’s new in DFTB?
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
Frequencies, phonons and elastic tensor
Other properties
Electronic transport (NEGF)
Transport with NEGF in a nutshell
Simulations work flow
Conductance input options
Miscellaneous remarks on DFTB-NEGF
Examples
Example: Normal modes (frequencies) for aspirin
Example: Molecular dynamics
Example: Linear transit
Example: PES scan and transition state search for H2 on graphene
Example: Vibrational circular dichroism
Example: Electronic transport with NEGF
Example: Diamond under pressure
Example: Elastic tensor
Example: Excited states frequencies
Example: Geometry optimization for an excited state
Example: Geometry optimization following a specific excited state
Example: Fullerene excitations
Example: Band structure with user-defined BZ path
Example: Restarting a geometry optimization
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
Coordinates
D
Dipole Gradients
Dipole Moment
Dispersion correction
E
Elastic tensor
,
[1]
,
[2]
Electronic transport
Entropy
F
Fat bands
Free energy
Frequencies
G
GBSA
GCMC (Grand Canonical Monte Carlo)
Geometry
Geometry Optimization
GFN-xTB
H
Hessian
,
[1]
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]
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
X
xTB
xyz
Y
Young modulus
Z
Zero-point energy