1. Gator: a Python-driven program for spectroscopy simulations

    A bit over a year ago we published our adcc code. In this work the aim was to develop a toolkit for computational spectroscopy methods focused on rapid development and interactive hands-on usage (see the blog article for details). Our target back then was to simplify method development involving the …

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  2. Quantifying the error of the core-valence separation approximation

    After only a few months of publishing our adcc paper, which introduces the novel algebraic-diagrammatic construction (ADC) code adcc, the package has already found mention in a number of related articles. One example is a manuscript on updates in the Psi4 quantum chemistry package, which features adcc as one of …

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  3. adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods

    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 …

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  4. Interdisciplinary 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 …

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  5. Interdisciplinary 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 …

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  6. Franco-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 …

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  7. Embedding 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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