Prof. Alexandre Tkatchenko
Head of the Research Group
Alexandre Tkatchenko is a Professor of Theoretical Chemical Physics at the University of Luxembourg. He obtained his bachelor degree in Computer Science and a Ph.D. in Physical Chemistry at the Universidad Autonoma Metropolitana in Mexico City. In 2008−2010, he was an Alexander von Humboldt Fellow at the Fritz Haber Institute of the Max Planck Society in Berlin. Between 2011 and 2016, he led an independent research group at the same institute. Tkatchenko has given more than 250 invited talks, seminars and colloquia worldwide, published more than 160 articles in peerreviewed academic journals (hindex=63), and serves on the editorial boards of Physical Review Letters (APS) and Science Advances (AAAS). He received a number of awards, including elected Fellow of the American Physical Society, the 2020 Dirac Medal from the World Association of Theoretical and Computational Chemists, the 2011 Gerhard Ertl Young Investigator Award of the German Physical Society, and two flagship grants from the European Research Council: a Starting Grant in 2011 and a Consolidator Grant in 2017. His group pushes the boundaries of quantum mechanics, statistical mechanics, and machine learning to develop efficient methods to enable accurate modeling and new insights into complex materials.
Igor Poltavskyi
Research Scientist; Team Leader on Machine Learning
Research Interests: Statistical physics, imaginarytime path integral methods, nuclear quantum effects, ab initio simulations
Working Experience:
Senior Researcher January, 2016  present University of Luxembourg
Postdoctoral Fellow December, 2013  January, 2016 Fritz Haber Institute of the Max Planck Society
Postdoctoral Fellow July, 2012  December, 2013 Institute of Theoretical and Computational Chemistry at POSTECH
Junior Research Associate April, 2009  July, 2012 B. Verkin Institute for Low Temperature Physics & Engineering, National Academy of Sciences of Ukraine
Dmitry Fedorov
Research Scientist; Team Leader on Quantum Mechanics
Current interests:
Coarsegrained manybody methods based on coupled quantum harmonic oscillators as well as firstprinciples approaches to study molecules and materials.
Expertise:
Computational condensed matter physics, in particular, firstprinciples calculations of the electronic structure of three and twodimensional crystals as well as description of their transport properties for various phenomena in the field of spintronics and spin caloritronics (like the spin relaxation, the spin and anomalous Hall effect, the spin Nernst effect), including phenomena caused by the geometric phase.
Positions:

20122016 PostDoc, Max Planck Institute of Microstructure Physics, Halle, Germany

20062011 PostDoc, Martin Luther University HalleWittenberg, Halle, Germany Development and employment of program packages for ab initio calculation of electronic structure and transport properties of solid states, description of physical phenomena related to the field of spintronics and spin caloritronics

19992005 PhysicalTechnical Institute, Ural Branch of Russian Academy of Sciences, Izhevsk, Russia
20042005: Senior scientist
20002004: Researcher
19992000: Junior research scientist
Development and employment of program packages for calculation of the electronic structure and magnetic properties of solid states, theoretical investigations of their surfaces and electronic response to an applied electric field, transport properties of ultrathin films
Education:

19961999 PhysicalTechnical Institute, Izhevsk, Russia, Ph.D.: Solid State Theory (1999)

19911996 Udmurt State University, Izhevsk, Russia, M.S.: Theoretical Physics (1996) [with honors]
Ornella Vaccarelli
PostDoc
 Current interests:
Study of strongly correlated materials, where the physics is dominated by the interplay between electronic, spin and vibrational degrees of freedom. The goal is to dominate theoretical laws in order to investigate the exotic phases of matter that might emerge in these materials and predict the collective properties of very large numbers of electrons, atoms or molecules to discover new principles and phenomena at the multidisciplinary interfaces of microscopic and macroscopic models.
 Academic History:
2011–2013  Master Degree in Theoretical Physics (110/110 L), University of Bari, Italy.
2014–2015  Holder of a Research Grant in Ghost Imaging and Plenoptic Correlation, University of Bari, Italy.
2015–2018 PhD in Physics, IMPMC, Sorbonne Université, Paris, France.
Thesis: "Exotic phenomena in the new frustrated spin ladder Li2O(CuSO4)2" (Supervisors: Guillaume Radtke and Gwenaelle Rousse)
Leonardo Medrano Sandonas
PostDoc
Education:
20182019: Research assistant at the Center for Advancing Electronics Dresden, Dresden, Germany.
20142018: Doctor of Engineering, Chair of Materials Science and Nanotechnology, Dresden University of Technology, Dresden, Germany.
20102012: Master in Physics, Condensed matter group, Universidad Nacional Mayor de San Marcos, Lima, Peru.
Research interests:
 Machine learning methods for understanding the chemical space of molecular systems.
 Quantum and classical picture of thermal transport phenomena at the nanoscale.
 Thermoelectric properties of lowdimensional materials.
 Software development for research.
Péter Szabó
PostDoc
Current interests:
 Development of imaginary time path integral methods to calculate quantum partition functions.
 Contribution of the continuum electronic states to the van der Waals interactions.
 Development of numerical methods to study the geometric phase effect in the dynamics of molecular systems.
Expertise:
 Kinetics and dynamics of elementary reactions
 Semiclassical and quantum dynamics of molecular collisions
 Collision induced spectroscopy (collision induced absorption and emission)
 Ab inito quantum chemistry (wave function based methods)
 Development of global potential energy and dipole surfaces of reactions
 DFT and TDDFT characterization of organometallic molecules
 Experimental photophysics and photochemistry of light harvesting molecules and nanomaterials
Academic history:
2006  2011 – M.Sc. in Chemistry, University of Pannonia, Hungary
2011  2015 – Ph.D. in Theoretical Chemistry, University of Pannonia, Hungary
2015  2017 – Research Assistant, University of Pannonia, Hungary
2017  2019 – Postdoc, University of Luleå, Sweden,
Matteo Barborini
Postdoc
Current interests:
 Development of a quantum Monte Carlo code with geminal and Pfaffian wave functions with GPU acceleration
 Contribution to the project of electronpositron interactions in molecular systems
 Contribution to the project of multiscale approaches for the study of long range interactions
Expertise:
 Quantum Monte Carlo methods
 Density functional theory
 Ab initio wave function based quantum chemistry methods
 Strongly correlated systems.
Academic history:
2017  2019 Postdoctoral researcher at the University of Luxembourg
2014  2016 Research assistant at the National Research Council, Institute of Nanoscience (Modena)
2015  PhD in ‘Engineering and PhysicalMathematical Modelling', University of L'Aquila
2011  MSc in Physics, `Sapienza'  University of Rome
2006  BSc in Physics, `Sapienza'  University of Rome
Marco Pezzuto
PostDoc
Current research interests:
My current research focuses on dispersive and nonconservative forces between molecules described as fluctuating dipoles, especially their dynamics and thermodynamics far from thermal equilibrium, and the role of quantum effects, such as quantum friction.
Expertise:
 Open quantum systems: analytic techniques for deriving, through a master equation approach, the reduced dynamics of a quantum system interacting with an environment, and numerical methods to study the resulting dynamics both in the Markovian and nonMarkovian regime.
 Quantum information, especially the design and modelling of information processing devices with quantum dots in semiconductors, and with superconducting circuits.
 Quantum thermodynamics, especially thermodynamics of (quantum) information, the Landauer principle, quantum thermal machines and the thermodynamic implications of nonMarkovian dynamics.
Previous positions:
2018  2020 Postoctoral researcher at Instituto de Telecomunicações (IT), lisbon, Portugal
Education:
2014  2018 Ph.D. in Physics, Instituto Superior Técnico (IST), University of Lisbon, and Instituto de Telecomunicações (IT) (Portugal), title of the thesys: "NonMarkovian effects in Quantum Thermodynamics"
2011  2013 Master Degree in Physics, curriculum in theoretical physics: University of Trieste (Italy), title of the thesis: "The second law of thermodynamics in open quantum systems"
2006  2010 Bachelor in Physics: University of Trieste (Italy), title of the thesis: "Entanglement dynamics in open quantum systems"
Mario Galante
PostDoc
Current interests
My research interests lie in the study of correlated atomic systems in outofequilibrium conditions. My current work focuses on the interplay between manybody dispersion interactions and an external driving in simple model systems.
Expertise
— Density functional theory and Green's functions methods for manybody systems
— First principles calculations of electronic structure and spin transport properties of magnetic nanostructures
— Finite temperature atomistic spin dynamics modelling of ferromagnetic and antiferromagnetic materials
Education
[20152019] PhD in Theoretical and Computational Physics at Trinity College Dublin :
“Multiscale analysis of currentdriven spin dynamics in magnetic tunnel junctions”
[20132015] MSc in Theoretical and Model Physics, Università di Padova :
“Development of a smart BSE approach for the calculation of optical properties of complex systems”
[20102013] BSc in Physics, Università di Padova :
“Quantum entanglement for ultracold atoms in optical traps”
Alice Allen
PostDoc
Current Interest:
I am currently working with researchers in the economics department to investigate how machine learning methods can be used with socioeconomic datasets.
Past Research:
During my PhD, I worked on force field parameterization and method development for small molecules and proteins. My previous work as a postdoctoral researcher involved parametrizing permutationally invariant polynomials for small molecules.
Education:
20112014 BSc, Imperial College London
20142015 MPhil, University of Cambridge
20152018 PhD, University of Cambridge  Quantum Mechanically Derived Biomolecular Force Fields
20182019, Research Associate, University of Cambridge
Matteo Gori
PostDoc
Current interests
The main current research interests concern the role eventually played by classical and quantum electrodynamics interactions in the dynamical organization of biomolecular systems. In this framework, I recently focused my attention on the possible role played by manybody vanderWaals interactions in the biomolecular allosteric pathways and on how such interactions may contribute to affect the mechanical response of biomolecules in THz and farIR domain outofthermal equilibrium in an aqueous environment. Moreover, I am interested to apply the existing geometrical formulations of quantum mechanics to characterize vanderWaals dispersive interactions in manybody quantum systems.
Expertise
Modellization of dynamics and statistical properties of biomolecular systems outofthermal equilibrium. Description of quantum optical effects in biomolecular systems. Application of differential geometrical and topological methods for the description of classical Hamiltonian dynamics and phase transitions in classical systems at the thermodynamical equilibrium.
Education
2020 PostDoc, Quantum Biology Laboratory, Howard University: Study of quantum electrodynamics and dispersive interactions in biomolecular complexes
20182019 PostDoc, Centre de Physique Theorique, Universite' AixMarseille
2016 Ph.D. [Theoretical and Mathematical Physics] Centre de Physique Theorique, Universite' AixMarseille: Phase transition theory with applications to BiophysicsImprovement of a Necessity Theorem on the topological origin of phase transitions at thermal equilibrium. Theoretical contributions to fix the problem due to a "counterexample". Theoretical study of Fröhlichlike outofequilibrium phase transition in classical systems. Interpretation of THz spectroscopy experiments in biophysics. Numerical investigations on systems of mutually interacting and diffusing biomolecules for the validation of experimental methods
2013 M.Sc. [Theoretical and Mathematical Physics] University of Florence: Theoretical and numerical investigation on diffusion properties of biomolecules for experimental testing of longrange interactions between them
2010 B.Sc. [Physics] Univerisity of Florence: Geometrical description of Hamiltonian Dynamics. Description of classical Hamiltonian dynamics in terms of trajectories in configuration space endowed with Jacobi metric
Martin Stoehr
PhD Student
Current interests
My current research interests focus on the effect of manybody dispersion interactions on the stability, dynamics, and functionality of (bio)molecules and their complexes in gas phase and (aqueous) solvation. This includes the fundamental understanding of vanderWaals interactions in largescale (bio)molecular systems as well as efficient and reliable modeling of dispersion interactions at solutesolvent interfaces. In the course of my studies, we develop novel techniques to characterize collective charge fluctuations and their impact on (bio)molecular systems and materials. For this, we employ combined approaches of Density Functional Theory, semiempirical methods, and (manybody) dispersion models.
Expertise
Efficient approaches towards dispersioninclusive methods for largescale systems including semiempirical electronic structure methods as well as high performance implementations.
Education
2016 M.Sc. [Theoretical and Physical Chemistry] TU Munich: Coupling accurate dispersion models to semiempirical methods (DFTB+vdW) as combined approach to model hybrid inorganicorganic systems.
2013 B.Sc. [Chemistry] Technische Universität München: Firstprinciples investigation of metal surfaceadsorbed organic molecules and approaches to tune their functionality.
Valentin Vassilev Galindo
PhD Student
Current research:
My current research focuses on the sampling of the Potential Energy Surfaces (PES) of molecules with many and/or complex degrees of freedom in order to collect enough data to develop or improve Machine Learning (ML) models. Then, such models will help us to obtain quantum mechanical information and gain insight on troublesome phenomena happening on the PES by employing PathIntegral Molecular Dynamics, which can become affordable for big systems with the aid of the ML models.
Expertise:

Designing of nonclassical chemical compounds (e.g. Planar Hypercoordinate Carbons) and understanding of its chemical bonding and atomic properties.

Extracting chemical concepts from the wave function.

Mechanisms of simple reactions using computational approaches.
Education:

2017 M. Sc. in Physical Chemistry (CINVESTAV – Mérida, Mexico): “Designing planar pentacoordinate carbons”.

2014 B. Eng. in Chemical Engineering (Universidad Veracruzana, Mexico): “Theoretical study and simulation of CO2absorption process using amines”.
Reza Karimpour
PhD Student
Research Interests:
 Dispersion forces and van der Waals interactions in excited states
 Continuum contribution to van der Waals interactions
 Influence of nonlocality on van der Waals interaction
 Dispersion interactions in thermal electromagnetic fields
Erik Pillon
PhD Student
Current interests:
My work focuses on the modelization of the geometric phase in molecular systems through a Feynman Path Integral approach. In particular, we aim at the construction of efficient numerical algorithms for the evaluation of the Molecular AharonovBohm Effect and its emergence in real systems.
Education:
20182018: Stage at Institute Néel, Grenoble, under the supervision of Simone Fratini and Arnaud Ralko.
20172018: Erasmus+ mobility period at Grenoble INP, Grenoble.
20162018: Master Degree in Mathematics, Verona.
20132016: Bachelor Degree in Applied Mathematics, Verona.
Jorge Alfonso Charry Martinez
PhD Student
Research interests:
 Development of multicomponent molecular orbitals methods to include interparticle correlation.
 Positronic and positronium chemistry.
 Nuclear quantum effects.
 Software development of quantum chemistry packages.
Education:
20152017: Research assistant. Universidad Nacional de Colombia. Bogotá, Colombia. Supervisor: Professor Andrés Reyes
20122015: M.Sc. in Chemistry. Universidad Nacional de Colombia. Bogotá, Colombia. Thesis title "Development and implementation of an explicitly correlated Gaussian function method under the Any Particle Molecular Orbital approach, APMO" (Spanish). Supervisor: Professor Andrés Reyes
20072012: B.Sc. in Chemistry. Universidad Nacional de Colombia. Bogotá, Colombia. Final project title "Effect of the inclusion of nuclearelectronic correlation on the nuclear delocalization". (Spanish). Supervisor: Professor Andrés Reyes
Szabolcs Goger
PhD Student
Current interests:
Theoretical study of intermolecular interactions and potentials
Density functional modeling of van der Waals forces
Expertise:
Molecular simulations (quantum chemistry and molecular dynamics)
Theoretical chemical reaction kinetics and dynamics
Photophysics and photochemistry
Computational chemistry
Education and research:
2019 Doctoral researcher, University of Luxembourg
20182019 Researcher, Hungarian Academy of Sciences
20162018 M.Sc in Chemistry, University of Pannonia, Hungary
20132016 B.Sc. in Chemistry, University of Pannonia, Hungary
Gregory Cordeiro Fonseca
PhD Student
Interest:
The core of my current work is improving Potential Energy Surface (PES) or Force Field (FF) predictions for Machine Learning (ML) models in molecular simulations. Most recently achieved using clustering techniques to reveal molecular configurations in a data set that are typically underrepresented in usual ML training methods.
Education:
2017: B. Sc. in Physics at University of Luxembourg: "Simulation of cholesteric rodlike particles".
2019: M. Sc. in Physics at University of Luxembourg: "Improving Machine Learning force fields for outofequilibrium geometries"
Justin Sidney Diamond
PhD Student
Justin Diamond studies atomic systems at the intersection of Physics, Biology, and Machine Learning. As a graduate of Michigan State University's Bachelors program of Human Biology and Boston University's Masters program of Bioinformatics, accompanied by Machine Learning research experience at the University of Michigan and Toyota Technological Institute of Chicago, Justin joined Dr. Alexander Tkatchenko's Theoretical Chemical Physics laboratory to research fundamental questions related to biologically significant systems.
Matej Ditte
PhD Student
Current interest:
Multiscale approaches to quantum correlations
Expertise:
Manybody electronic structure theory and ab initio computations of molecular and extended systems
Continuum variational and diffusion quantum Monte Carlo techniques
Noncovalent interactions, fractional charge, excited states
Education and research:
20182019: Research Assistant, University of Ostrava, Czech Republic
20162019: M.Sc. in Solid State Physics, Comenius University in Bratislava, Slovakia
20132016: B.Sc. in Physics, Comenius University in Bratislava, Slovakia
Huziel Sauceda
PostDoc
Google Scholar
Current Research:
My current research focuses on the understanding of nuclear quantum effects in inorganic and organic molecules and clusters using machine learned force fields. We use two machine learning methodologies for the force fiend reconstruction process: 1) symmetric gradient domain machine learning (sGDML), and 2) continuousfilter convolutional neural network (SchNet). Specifically, the ongoing projects are:
 Development of new machine learning models to describe large molecules.
 Understanding the dynamical implications of local and nonlocal electronic interactions (e.g. Hbonding, proton transfer, lone pairs, changes in hybridization states, steric repulsion and n→π∗transitions).
 Nuclear quantum effects in inorganic clusters.
Expertise:
 Vibrational and thermodynamical properties of molecules, clusters and nanoparticles
 Vector Valued Kernel Ridge Regression
 Contributor to the sGDML package (http://quantummachine.org/gdml/doc/index.html)
Education:
2012  2016: PhD in Materials Science (Hons.) form Universidad Nacional Autónoma de México, Mexico.
2009  2011: Master in Science (Physics) (Hons.) from Universidad Nacional Autónoma de México, Mexico.
2003  2008: Bachelor in Physics (Hons.) from Universidad Autónoma de Sinaloa, Mexico.
Niccolò Gentile
PhD Student
Enrolled in a PhD in Economics, my current research focuses on applying Machine Learning algorithms to Economic data to predict and interpret the determinants of multiple Economic phenomena, including individual wellbeing and selfassessed life satisfaction.
Education:
2011  2014: Bachelor of Science (BSc), Economics and Management, Bocconi University
2014  2017: Master of Science (MSc), Economic and Social Sciences, Bocconi University Final year thesis: "P  value and its frequentist misinterpretation: a case study in a Bayesian framework".
Professional Experience:
Sep. 2015  Jan. 2016: Research Assistant intern, lavoce.info
Jun 2017  Nov. 2017: EU Inbound Analytics intern, Amazon.com
Artem Kokorin
Ph.D. Student
Expertise and interests:
Chemoinformatics
Computational chemistry
Kernel methods in machine learning
QSAR/QSPR modelling
Chemical software development
Education:
2020present: Doctoral researcher, University of Luxembourg
20172019: MSc in Chemoinformatics and Molecular Modelling, Kazan Federal University (Russia)
20132017: BSc in Chemistry, Kazan Federal University (Russia)