OPV projectΒΆ

The OPV project repo contains specific scripts and template files that are used to run density functional theory (DFT) calculations on polymers and small molecules relevant to organic photovoltaics (OPV) applications.

These scripts include capabilities such as:

  • building molecular structures by combining building blocks into homopolymer and alternating copolymer structures
  • enumerating over specified combinations of building blocks to generate large numbers of candidate materials
  • creation of input files for molecular dynamics simulations of oligomer films and of molecules dissolved in a solvent

See the documentation of examples of molecular generation and replication for examples of OPV relevant scripts.