Generalized Effective One-Electron Potentials: Development Platform.
Author: Bartosz Błasiak
Contributors: Marta Chołuj, Joanna D. Bednarska, Robert W. Góra
Contact: Bartosz Błasiak (blasiak.bartosz@gmail.com)
Develop and test custom Effective One-electron Potentials (EOP's) for fragment-based methods of Quantum Chemistry of extended molecular aggregates.
EOPDev is a Psi4 plugin with extensive Python 3 interface. The long-term goal of EOPDev is to provide tools and algorithms for EOP-based fragmentation of electronic structure methods at wavefunction and (TD)DFT levels:
- Low-level routines to absorb two-electron integrals into EOPs
- Fragmentation libraries such as superimposition and system assembly routines
- Fragment-based diabatization schemes
Fragmentation methods developed using this software can be applicable in biochemistry and nanomaterials chemistry.
See also:
This software is constantly being developed and new releases will be published in the future.
This project is funded by National Science Centre, Poland (grant no. 2016/23/P/ST4/01720) within the POLONEZ 3 fellowship. This project is carried out under POLONEZ programme which has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 665778 (H2020-MSCA-COFUND).
[1] B. Błasiak, "One-Particle Density Matrix Polarization Susceptibility Tensors", J. Chem. Phys. 149, 164115 (2018).
[2] B. Błasiak, J. D. Bednarska, M. Chołuj, R. W. Góra, W. Bartkowiak, "Ab Initio Effective One-Electron Potential Operators: Applications for Charge-Transfer Energy in Effective Fragment Potentials", J. Comput. Chem.; 1-14 (2020).
[3] B. Błasiak, W. Bartkowiak, R. W. Góra, "An Effective Potential for Frenkel Excitons", Phys. Chem. Chem. Phys. (2020).