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 …

read more# Recent developments in adcc

Since the publication of the adcc paper a few months back, there are a few updates to report briefly:

- adcc can now be interactively tried in the browser at try.adc-connect.org using the infrastructure from the binder project.
- Binary installation of adcc is now available via conda for Linux …

# 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 …

read more# Talk in Toulouse: adcc and DFTK

A few weeks ago on 21st and 22nd November of this year Pierre-Francois Loos invited me for two days to the Laboratoire de Chimie et Physique Quantiques of the Université Paul Sabatier Toulouse. On Thursday the 21st I had the chance to present our current status in DFTK and adcc …

read more# 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 …

read more# 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 …

read more# 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 …

read more# 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 …

read more# 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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