Projects blog - algebraic-diagrammatic construction

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 did not yet have the chance to really take a deeper look at this method myself.

Last week I was invited to the Franco-German Workshop on mathematical aspects in computational chemistry 2018, where a selection of chemists and mathematicians from France and Germany and a few other places got together to talk about their recent advances, but most importantly to discuss. From the ADC side I had already collected a few potential angles for improvement in recent month and this occasion thus seemed ideal to both brush up on my knowledge of ADC and at the same time present on ADC.

In the spirit of such a rather hands-on-type workshop, I only quickly glanced over the current status of ADC as an excited-states method. Afterwards introduced common numerical procedures and pointed at currently open problems and challenges. From the discussions directly after the lecture as well as the remaining days of the workshop, a few interesting ideas emerged and I am already looking forward to trying them out. As per usual the slides of my talk are attached below.

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Slides Challenges and open problems related to the algebraic diagrammatic construction scheme

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 …