MikeHeiber/Excimontec: Steady State Charge Transport Test Update
| Main Authors: | Michael C. Heiber, Joshua S Brown |
|---|---|
| Format: | info software Journal |
| Terbitan: |
, 2019
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| Online Access: |
https://zenodo.org/record/2561159 |
Daftar Isi:
- This update provides a major update to the steady state charge transport test: Corrected the transport energy calculation algorithm Changed transport energy and equilibration energy output to absolute energies that depend on the HOMO energy levels, thereby allowing users test energy shifts in donor-acceptor blends Added calculation of transport energy and equilibration energy with and without including the Coulomb potential from the polarons Removed previous inaccurate calculation of the Fermi energy Added output of the density of states and density of occupied states distribution data with and without including the Coulomb potential from the polarons to allow detailed analysis and accurate calculation of the Fermi energy Added output of the steady state current density Significantly improved unit tests to help verify accuracy of the steady transport test For a detailed listing of all changes, see the Changelog. This release was developed under the financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD).