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General
Introduction
What’s new in DFTB 2018
New features
AMS: a new driver program
Exploring the PES with AMS
Input geometry
Single point calculations
Geometry optimization
Transition state search
Linear transit and other PES scan
Molecular dynamics
Nuclear gradients and stress tensor
DFTB model hamiltonian
Additional periodicity data
Spectroscopy and properties
Excited states with time dependent DFTB
System properties
Frequencies, phonons and elastic tensor
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
DFTB parameters
Available parameter sets
DFTB.org
QUASINANO
Dresden
Files in the resources directory
Slater-Koster files
The metainfo.yaml file
Additional .yaml files
Basis function information in .rkf files
Required citations
General references
Parameter references
References
DFTB: General description
DFTB: Parameter sets
QUASINANO2013.1
QUASINANO2015
Dresden
DFTB.org
External programs and Libraries
Keywords
Links to manual entries
Summary of all keywords
DFTB
Documentation
/
DFTB
/
Index
Index
A
|
B
|
C
|
E
|
F
|
G
|
H
|
I
|
K
|
L
|
M
|
N
|
P
|
S
|
T
|
Y
|
Z
A
AMS
Atoms
B
Band structure
Bulk modulus
C
Charge
Coordinates
E
Elastic tensor
Electronic transport
Entropy
F
Fat bands
Free energy
Frequencies
G
Geometry
Geometry optimization
Geometry relaxation
H
Hessian
I
Internal energy
K
KSpace
L
Lattice vectors
Linear transit
M
Molecular dynamics
N
NEGF
Normal modes
Nuclear gradients
P
PES
PES scan
Phonons
,
[1]
Potential energy surface
S
Shear modulus
Single point calculation
Specific heat
Stress tensor
Structure relaxation
T
Task
Thermodynamic properties
Transition state search
Y
Young modulus
Z
Zero-point energy