Over the part year or so a side project I have been working off and on has been the adcc code. This python module allows to perform excited states calculation for simulating molecular spectra based on algebraic-diagrammatic construction (ADC) methods. The speciality of the adcc code is that (a) multiple …
read moreInterdisciplinary software for electronic structure theory: adcc and DFTK
Last week, from Wednesday to Friday, I paid the Technical University of Munich (TUM) a short visit for two great opportunities to present my work: Once in the theoretical chemistry group of Professor Wolfgang Domcke and once at the annual meeting of the modeling, analysis and simulation of molecular systems …
read moreInterdisciplinary software development in electronic structure theory (MQM Poster)
At the beginning of the month, from 30th June till 5th July, I attended the 9th Molecular Quantum Mechanics Conference in my old home Heidelberg. This occasion was a great opportunity to catch up with friends and colleges both in science and from my old circle in Heidelberg as well …
read moreFranco-German Workshop 2018: Open problems related to the algebraic-diagrammatic construction scheme
In some of my recent projects, e.g. the PE-ADC paper, I got a little more into method development surrounding the algebraic-diagrammatic construction scheme (ADC). Even though quite a few people from the Dreuw group in Heidelberg are involved with ADC development and we have regular talks on ADC, I …
read moreEmbedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
Yesterday the journal of chemical theory and computation accepted our manuscript titled Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. In this work we describe the combination of the polarisable embedding (PE) scheme for including environmental effects with the algebraic-diagrammatic construction (ADC) approach.
The …
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