XTP Tutorials

The tutorials are Jupyter notebooks in xtp-tutorials (installed to share/votca/xtp-tutorials):

• DFTGWBSE_ENERGY: DFT and GW-BSE for a single molecule with xtp_tools.

• single_point and geometry_optimization: the same with the Python (ASE) interface; they are built only if the Python bindings are.

• Three tutorials on the same morphology, an amorphous film of 1000 thiophene molecules from LAMMPS (thiophene):

  • MAPPING: from the MD snapshot to the state file (mapping file, xtp_map, mapchecker, neighbour list).

  • CHARGE_TRANSPORT: reorganization energies, site energies in the periodic polarizable environment and couplings, then mobilities and times of flight.

  • EXCITATIONS: GW-BSE excitations of one molecule in vacuum, in a static and in a polarizable environment (iterative and embedded schemes).

• TRANSPORT and STOCHASTIC_NETWORK: the transport calculators on model systems (KMC, time of flight, graph random walks, stochastic network models).

• DFT + GWBSE Energy Calculation Using CH4
  • Introduction
  • Requirements
  • Interacting with the XTP command line interface
    • Note
  • Running a calculation with the default options
  • Running a calculation using your own input file
  • Partial Charges
  • Spectrum Calculation
  • (Optional) Plot the spectrum
• Atomic Forces and Geometry Optimization
  • What this tutorial is about
  • Define the molecular structure
  • Configure the xtp calculator
  • Compute the forces
  • Geometry optimization
• Single Point Energy using pyxtp
  • What this tutorial is about
  • Define the molecular structure
  • Instantiate the xtp calculator
  • Configure the xtp calculator
  • Run the calculation
  • Visualize the results
• From an MD morphology to a state file
  • Requirements
  • The input
  • The mapping file
  • Mapping the snapshot
  • Checking the mapping
  • Neighbour list
  • Summary
• Charge transport in amorphous thiophene
  • Requirements
  • Morphology and neighbours
  • Reorganization and internal energies
  • Site energies in the environment
  • Electronic couplings
  • Transport
    • Bulk mobility
    • Time of flight and traps
  • Summary
• Excitations of thiophene in its environment
  • Requirements
  • Job options
  • Running the jobs
  • Results
  • Spectra
  • Summary
• Charge and exciton transport on a model lattice
  • Requirements
  • The model system
  • Time of flight: exact hitting times with grw
  • The same with kinetic Monte Carlo: kmctof
    • Two carriers
  • Bulk transport: kmcmultiple
    • Carrier density
  • Why ToF and bulk mobilities differ
  • Exciton diffusion with finite lifetimes: kmclifetime
  • Energetic disorder
  • Summary and next steps
• Larger systems with the stochastic network model
  • Requirements
  • The morphologies
  • Fitting the model to MADN
  • Transport: morphology, model boxes, larger networks
  • BCP: strong disorder and a trap
  • Many small boxes are not one large box
  • Summary