Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
DOI: https://doi.org/10.29363/nanoge.matsus.2024.350
Publication date: 18th December 2023
In this presentation I will report on our progress on developing quantum chemistry methods and workflows for nano-sized materials.
For the quantum chemical methods I will mostly focus on (approximate) density functional theory [1,2], but will also briefly mention our recent work on higher-level methods[3,4] that can be used to benchmark density functional approximations. I will thereby in particular focus on the efficient description of electronically excited states.
Two different approaches to deal with electronically excited states in large systems will be discussed. In the subsystem approach we first solve for local excitations and a limited number of charge-transfer states, before proceeding to the treatment of the full system. For systems with inherently delocalized (plasmonic) excitations and a high density of states in the absorption spectrum, we need to take a different approach however. For this purpose, we have developed techniques in which the most time-consuming steps of the calculations are identified and approximated. I will discuss the effect of these approximations in terms of computational efficiency and adequacy to retain the quality of the original method.
Concerning workflows, I will discuss examples of our work related to (solar) energy conversion by dye-sensitized solar cells[5]. Here I would like to discuss in particular also the design of the workflow software[6] for which deployment on a parallel compute architecture is a key requirement.
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