Prof. Alexander Tkatchenko

Head of the Research Group

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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 200 invited talks, seminars and colloquia worldwide, published more than 130 articles in peer-reviewed academic journals (h-index=50), and serves on the editorial boards of Physical Review Letters and Science Advances (an open-access journal in the Science family). He received a number of awards, including the 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.

Dmitry Fedorov

Post-Doc

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Current interests:

             Coarse-grained many-body methods based on coupled quantum harmonic oscillators
             as well as first-principles approaches to study molecules and materials.

Expertise:  

             Computational condensed matter physics, in particular, first-principles calculations
             of the electronic structure of three- and two-dimensional 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:

 2012-2016   PostDoc, Max Planck Institute of Microstructure Physics, Halle, Germany
 2006-2011   PostDoc, Martin Luther University Halle-Wittenberg, 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

 1999-2005   Physical-Technical Institute, Ural Branch of Russian Academy of Sciences, Izhevsk, Russia
             2004-2005: Senior scientist
             2000-2004: Researcher
             1999-2000: 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:

 1996-1999   Physical-Technical Institute, Izhevsk, Russia
             Ph.D.: Solid State Theory (1999)

 1991-1996   Udmurt State University, Izhevsk, Russia
             M.S.: Theoretical Physics (1996) [with honors]

Igor Poltavskyi

Post-Doc

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Research Interests: Statistical physics, imaginary-time 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

Ornella Vaccarelli

Post-Doc

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- 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)

Katerine Saleme Ruiz

Post-Doc

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Current Interests

My research interests focus on the numerical solution of problems with scientific and industrial applications in the fields of computational mechanics and material science. In particular, I am highly interested on understanding and predicting the micromechanical behavior of heterogeneous materials by modeling and simulating their discontinuous nature as well as development of dimensionality reduction models for large-scale multi-interface problems.

Research Specialties

Integrated computational material engineering: Development of multiscale methods for MBD energy calculations in large systems, development of discrete element models for fracture in polycrystalline materials, digital microstructure reconstruction and analysis, raw material characterization based on image analysis

Numerical analysis: Performance analysis of algorithms, consistency, stability and convergence analysis for numerical schemes, solution of coefficient identification problems in linear parabolic equations.

Somayeh Khazaei

Post-Doc

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Somayeh Khazaei obtained her Ph.D. in Physical Chemistry from Martin Luther University Halle-Wittenberg, Germany in 2018. Her research interest is tunneling of methyl quantum rotors in the condensed phase and quantum-mechanical solution of coupled harmonic oscillators.

Martin Stoehr

PhD Student

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Current interests

My current research interests focus on the effect of many-body 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 van-der-Waals interactions in large-scale (bio)molecular systems as well as efficient and reliable modeling of dispersion interactions at solute-solvent 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, semi-empirical methods, and (many-body) dispersion models.

Expertise
Efficient approaches towards dispersion-inclusive methods for large-scale systems including semi-empirical electronic structure methods as well as high performance implementations.

Education
2016 M.Sc. [Theoretical and Physical Chemistry] TU Munich: Coupling accurate dispersion models to semi-empirical methods (DFTB+vdW) as combined approach to model hybrid inorganic-organic systems.
2013 B.Sc. [Chemistry] Technische Universität München: First-principles investigation of metal surface-adsorbed organic molecules and approaches to tune their functionality.

Valentin Vassilev Galindo

PhD Student

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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 Path-Integral Molecular Dynamics, which can become affordable for big systems with the aid of the ML models.

 

Expertise:

  • Designing of non-classical 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”.

Erik Pillon

PhD Student

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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 Aharonov-Bohm Effect and its emergence in real systems.

 

Education:

 

2018-2018: Stage at Institute Néel, Grenoble, under the supervision of Simone Fratini and Arnaud Ralko.

2017-2018: Erasmus+ mobility period at Grenoble INP, Grenoble. 

2016-2018: Master Degree in Mathematics, Verona.

2013-2016: Bachelor Degree in Applied Mathematics, Verona. 

Reza Karimpour

PhD Student

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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

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The work of Prof. Alexandre Tkatchenko is supported in part by the European Research Council under the European Union's Horizon 2020 research and innovation programme (grant agreement n. 725291)  and by FNR.