Andrey Yachmenev
Hamburg
Summary
Researcher and developer with 10+ years of expertise in molecular physics, spectroscopy, and quantum chemistry. Proven track record of conceiving complex research projects, securing funding, and team supervision. Proficient in programming, algorithm development, high-performance computing, and data science, with a strong focus on solving challenging scientific problems through advanced computational methods and collaborative approaches.
Overview
14
14
years of professional experience
Work History
Leader of Theory Team
Deutsches Elektronen-Synchrotron (DESY)
10.2016 - 01.2025
- Developed generative machine learning models (e.g., normalising flows) and physics-informed neural networks for solving quantum-mechanical problems in physics and chemistry
- These developments enabled previously unattainable calculations of molecular highly-excited states and supported novel self-diffraction imaging experiments through advanced simulations
- Designed and developed Richmol, software suite for simulating molecular quantum dynamics and spectra in electromagnetic fields, including internal field interactions
- These developments supported proposal and modelling of several high-impact experiments involving chiral molecules, laser-induced alignment and x-ray diffraction of complex molecules, and spectroscopic studies like detection of the quadrupole spectrum of carbon dioxide (on Mars) and water
- Contributed spectral simulations to the HITRAN and GEISA spectroscopic databases, widely used by the scientific community for molecular spectroscopy analysis, atmospheric chemistry, and astrophysics
- Supervised 5 PhD students, 3 MS students, and 3 postdoctoral researchers
- Designed and taught master’s level courses on computational molecular physics and spectroscopy at the University of Hamburg
Postdoctoral Research Associate, Marie-Curie Fellow
Department of Physics and Astronomy, University College London
09.2014 - 08.2016
- Developed general-purpose Fortran/MPI code for simulating molecular dynamics in external fields
- With this code, for the first time simulated novel physics effect of rotationally induced chirality in molecules and porposed realistic experiments
Postdoctoral Research Associate
Department of Physics and Astronomy, University College London
04.2013 - 08.2014
- Optimised TROVE framework for high-accuracy molecular spectra calculations, significantly enhancing computational efficiency to enable simulations for larger molecules
- Developed efficient automatic differentiation module in Fortran2003, enabling high-order Taylor-series expansions for improved accuracy and computational performance of spectral calculations
- These developments contributed to ExoMol project, facilitating high-quality computations of molecular spectra crucial for exoplanetary atmospheric research
- Co-supervised PhD students within ExoMol team
Postdoctoral Research Associate
Karlsruher Institut für Technologie
04.2011 - 03.2013
- Developed a novel approach for efficient evaluation of four-index Coulomb integrals by decomposing them into two- and three-index tensors
- This approach enhanced computational performance and accuracy of popular quantum chemical methods (e.g., SCF, coupled-cluster) that employ tensor decomposition techniques
Education
PhD - Chemistry, Theoretical chemistry
Heinrich-Heine Universität Düsseldorf / Max-Planck-Institut Für Kohlenforschung
Düsseldorf, Germany05-2011
Master - Chemistry
Higher Chemical College At Russian Academy of Sciences, Ivanovo State University of Chemistry And Technology
Ivanovo, Russia07.2007
Bachelor - Chemistry
Higher Chemical College At Russian Academy of Sciences, Ivanovo State University of Chemistry And Technology
Ivanovo, Russia07.2005
Skills
- Scientific methodology: Extensive experience in developing methods and computational frameworks for research in molecular physics, spectroscopy, and quantum chemistry
- Programming and data science: Proficient in Python (JAX, Flax, Numpy, Scipy, Numba, etc), Fortran (incl MPI and OMP), and C/C (incl CUDA) Developed scalable, high-performance algorithms for scientific computing and data-driven research
- Academic contributions: Authored more than 60 peer-reviewed journal articles Designed and delivered courses in computational chemistry and molecular physics, integrating modern machine learning approaches
- Conferences: Regularly presented at international conferences and actively participated in organising several scientific conferences and workshops
- Leadership and mentorship: Led team of theoretical scientists for over 8 years, mentoring PhD students and postdoctoral researchers, fostering collaboration and academic growth
- Fundraising and project management: Successfully secured third-party funding to support research initiatives and managed multidisciplinary collaborations
- Holds an EU work permit (Aufenthaltstitel)
Languages
English (proficient)
German (limited working proficiency)
Russian (native speaker)
Publications
The full list of publications is available
- on my LinkedIn profile www.linkedin.com/in/andrey-yachmenev-b56ab1234
- on my ORCHID profile http://orcid.org/0000-0001-8770-6919
Awards
- 2014 Awarded individual Marie-Curie fellowship from the EU grant FP7-PEOPLE-2013-IEF. Project: Optical activity of molecules with rotational chirality: theoretical study of the novel effect.
- 2023 Secured funding for postdoctoral researcher through the Centre for Molecular Water Science. Project: Theoretical study of hydrogen-bond dissociation in water dimer.
- 2021 Secured PhD funding through the Data Science in Hamburg, Helmholtz Graduate School for the Structure of Matter. Project: Quantum simulations of laser-induced electron diffraction using recurrent neural networks.
- 2019 Secured PhD funding through the Data Science in Hamburg, Helmholtz Graduate School for the Structure of Matter. Project: Adaptive machine learning approximations for quantum simulations of hydrogen bond dynamics.
- 2018 Secured DFG funding for two postdoctoral researchers for a duration of three years. Project: Creating, imaging, and controlling dynamic chirality induced by molecular rotations.
- 2017 Secured PhD funding from the China Scholarship Council. Project: Nuclear spin dynamics in isolated molecules.
- 2017 Secured postdoc funding from the Hamburg Centre for Ultrafast Imaging. Project: Imaging, controlling, and creating chirality.
- 2017 Secured PhD funding from the Global Education Scholarship. Project: Coherent control of large-amplitude internal motions in floppy molecules.
Timeline
Leader of Theory Team
Deutsches Elektronen-Synchrotron (DESY)
10.2016 - 01.2025
Postdoctoral Research Associate, Marie-Curie Fellow
Department of Physics and Astronomy, University College London
09.2014 - 08.2016
Postdoctoral Research Associate
Department of Physics and Astronomy, University College London
04.2013 - 08.2014
Postdoctoral Research Associate
Karlsruher Institut für Technologie
04.2011 - 03.2013
PhD - Chemistry, Theoretical chemistry
Heinrich-Heine Universität Düsseldorf / Max-Planck-Institut Für Kohlenforschung
Master - Chemistry
Higher Chemical College At Russian Academy of Sciences, Ivanovo State University of Chemistry And Technology
Bachelor - Chemistry
Higher Chemical College At Russian Academy of Sciences, Ivanovo State University of Chemistry And Technology
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