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DFTB+ Recipes
Introduction
Basic usage
First calculation with DFTB+
Band structure, DOS and PDOS
First steps with Waveplot
Molecular dynamics
Molecular dynamics
Preparing for an MD calculation
Dynamics in the ground state
Speeding up SCC MD
Analysing MD
Simulated annealing
PLUMED2 integration and metadynamics
Restarting molecular dynamics
Graphene defect calculations
Electronic structure of 2D carbon materials
Linear response excitations
Introduction
Excitation energies of diatomic molecules
Absorption spectrum of a macromolecule
Absorption spectrum of NO-TiO2 complex
Calculations using range-separated TD-DFTB
Geometry relaxation in the excited state
Electronic dynamics
Electronic dynamics
Calculation of electronic absorption spectra
Driving electronic dynamics with external fields
Ehrenfest dynamics
Parallel usage of DFTB+
Introduction
Theoretical parallel scaling
Compiling the code
Benchmarking and scalability
Property calculations
Phonon calculations with phonopy
Reaction barriers
REKS
Energy and gradient calculations with REKS
Advanced calculations
Error handling with REKS
Electron transport
Specifying the geometry
Setup Geometry utility
Electron transport calculations in armchair nanoribbons
Example: Molecular Junction
Example: Local Currents
Boundary conditions
Helical geometries
Semi-infinite structures
Interfaces with other codes
Atomic Simulation Environment - ASE
File-IO
Socket-Communication
Nudged Elastic Band - NEB
via File-IO
via Socket-Communication
Python Interface
i-PI
Licence
Bibliography
repository
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DFTB+ recipes
DFTB+ recipes
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Introduction
Before you start
Where to start with the tutorials
Basic usage
First calculation with DFTB+
Band structure, DOS and PDOS
First steps with Waveplot
Molecular dynamics
Molecular dynamics
Preparing for an MD calculation
Vibrational modes
Dynamics in the ground state
Speeding up SCC MD
Analysing MD
Simulated annealing
PLUMED2 integration and metadynamics
Restarting molecular dynamics
Graphene defect calculations
Electronic structure of 2D carbon materials
Linear response excitations
Introduction
Excitation energies of diatomic molecules
Absorption spectrum of a macromolecule
Absorption spectrum of NO-TiO2 complex
Calculations using range-separated TD-DFTB
Geometry relaxation in the excited state
Electronic dynamics
Electronic dynamics
Calculation of electronic absorption spectra
Driving electronic dynamics with external fields
Ehrenfest dynamics
Parallel usage of DFTB+
Introduction
Theoretical parallel scaling
Compiling the code
Benchmarking and scalability
Property calculations
Phonon calculations with phonopy
Reaction barriers
REKS
Energy and gradient calculations with REKS
Advanced calculations
Error handling with REKS
Electron transport
Specifying the geometry
Setup Geometry utility
Electron transport calculations in armchair nanoribbons
Example: Molecular Junction
Example: Local Currents
Boundary conditions
Helical geometries
Semi-infinite structures
Interfaces with other codes
Atomic Simulation Environment - ASE
Python Interface
i-PI
Licence
Bibliography