DFTB+ recipes

• 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
• Extended tight binding
  • Calculation setup
  • Using parameter files
  • Summary
• 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
• Solvation effects
  • Partition coefficients
  • Summary
• 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
  • Visualization of natural orbitals with waveplot
• 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
• Reaction path search
  • Setting up GSM
  • Cycloalkane inversion
  • Diels-Alder reaction
  • Claisen rearrangement reaction
  • Transition metal reactions
  • Summary
• Interfaces with other codes
  • Atomic Simulation Environment - ASE
  • Python Interface
  • i-PI
• Licence
• Bibliography