Dr. Andrey Yachmenev

Teamleader "CMI Theory"

Center for Free-Electron Laser Science (CFEL)
Deutsches Elektronen-Synchrotron DESY
Notkestrasse 85 (building 99, room O3.015)
22607 Hamburg
Germany

CMI theory

andrey.yachmenev@cfel.de

+49-40-8998-6304

+49-40-8994-6304

Research

We develop novel theoretical models and computational tools for investigation of electronic and nuclear quantum dynamics of molecules, that is based around the software packages Richmol and TROVE. We aim to develop a general purpose methods that are highly accurate and therefore quantitatively predictive and at the same time scalable to real-world complex systems. Current research projects include development of machine learning methods for variational simulations of nuclear motion dynamics in weakly-bound complexes, symmetry breaking phenomena of nuclear spin conversion and molecular chirality, and photoelectron dynamics, such as photoelectron circular dichroism and laser induced electron diffraction.

Curriculum Vitae

2016 - present	CMI Theory team leader at Center for Free Electron Laser Science, DESY, Hamburg
2014–2016	Marie-Curie Fellow at the University College London, UK
2013–2014	Postdoctoral researcher at the University College London, UK
2011–2013	Postdoctoral researcher at the Karlsruher Institut für Technologie
2007–2011	PhD dissertation at the Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr

Publications

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Next seminars

Conformer-specific polar Diels–Alder cycloadditions published and selected as Highlight by Nat. Comm.

18 October 2021

There has been a long-standing discussion whether Diels–Alder cycloadditions proceed via stepwise or concerted mechanisms. By combining a conformationally controlled molecular beam with trapped ions, we explored the mechanism of the model polar cycloaddition of conformer-specific 2,3-dibromo-1,3-butadiene with propene ions under single-collision conditions in the gas phase. Both conformers of the diene are reactive with capture-limited reaction rates and a simultaneous competition of concerted and stepwise reaction pathways was found.

Publication on actively learning potential-energy surfaces of molecules

13 October 2021

Using the Born-Oppenheimer approximation requires potential energy surface (PES) for reliable simulations of nuclear dynamics in molecules. Calculating PESs for weakly-bound complexes is especially difficult and computationally expensive due to the loosely bound nature of the intermolecular interactions, which results in a complicated shape of the PESs with potentially several local minima and saddle points.

Recent Publications