TDDFPT: add exciton descriptors#3847
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oschuett merged 5 commits intocp2k:masterfrom Jan 10, 2025
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Dear Max, this is a very nice idea and I appreciate the contribution very much, Anna |
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This PR integrates the existing routines for computing exciton descriptors in the BSE module into the TDDFPT module. These descriptors enable benchmarking of excited states beyond energies and oscillator strengths, providing quantitative insights into spatial properties (for details, see, e.g., J. Chem. Theory Comput. 2018, 14, 710–725: https://pubs.acs.org/doi/10.1021/acs.jctc.7b01145).
I made minimal changes to the TDDFPT module, as this is my first time working with it, and I hope they are fine like that. @annahehn, @juerghutter, @abussy, and others familiar with the TDDFPT module, please feel free to share any suggestions or comments - I’m happy to address them.
Max