In this collaboration with Merck the aim is to study key material properties in photovoltaic materials. Energy and geometry properties of some interesting molecules will be obtained, for instance the change in the HOMO-LUMO energy gap and the stacking of the units.
List of actions
The task to carry out is the elaboration of computational and numerical tools to be applied in molecules of interest in the field of photovoltaic devices.
Two actions have taken place:
1. The development of the Geomoltools module, designed to manipulate molecules. This work has been done by Dr. Etienne Plésiat.
2. The development of a new procedure to save calculation time.
Both Geomoltools and the procedure to save time have been applied in the article "Gap variability upon packing in organic photovoltaics", D. López-Durán, Etienne Plésiat, Michal Krompiec, and Emilio Artacho, PLOS ONE 15(6): e0234115. https://doi.org/10.1371/journal.pone.0234115).
Moreover, the DBCSR@MatrixSwitch module, a tool for an efficient treatment of sparse matrices in parallel, has been recently delivered.
List of Modules
Geomoltools is a set of eight pre- and post-treatment Fortran codes that can be used to easily manipulate molecular geometries, allowing to minimize the average energy obtained for a range of internuclear distances for the dimers of each element, and decrease the computational cost of a DFT calculation. A complete tutorial on how to use the different codes from the package Geomoltools in order to manipulate (rotate, translate, join, pack, convert, etc.) molecular geometries, can be found at https://gitlab.e-cam2020.eu/plesiat/geomoltools/blob/master/tutorial/tutorial.rst.
MatrixSwitch is a module which acts as an intermediary interface layer between high-level and low-level routines dealing with matrix storage and manipulation. It allows a seamlessly switch between different software implementations of the matrix operations. DBCSR is an optimized library to deal with sparse matrices, which appear frequently in many kind of numerical simulations. In DBCSR@MatrixSwitch DBCSR capabilities have been added to MatrixSwitch as an optional library dependency.
Gap variability upon packing in organic photovoltaics
López-Durán D, Plésiat E, Krompiec M, Artacho E (2020) Gap variability upon packing in organic photovoltaics. PLOS ONE 15(6): e0234115. https://doi.org/10.1371/journal.pone.0234115
The picture representing the Pilot Project has been taken from S. Berni et al, Adv. Sci. 2016, 3, 1500342; authors to whom we are gratefully acknowledged.