List of External Theoretical Groups

A list of selected external groups engaged in theoretical investigations in the fields of

• Atoms, molecules, clusters and gas phase chemistry
• Matter under extreme conditions, warm dense matter and plasmas
• High-filed science and non-linear processes
• X-ray scattering, X-ray imaging
• Hard condensed matter and electronic properties
• Hard and soft condensed matter, structure and dynamics
• Computational biology and biophysics

For requests to update, add, or remove information from this list, please contact ruslan.kurta@xfel.eu.

**Atoms, molecules, clusters and gas phase chemistry**
Group	Keywords
CFEL-DESY Theory Group, DESY, Germany	Theoretical atomic, molecular and optical physics; Theoretical chemical physics; Dynamics of excited many-electron systems; X-ray radiation damage of matter; Software for modelling of x-ray induced dynamics of matter (XRAYPAC).
The Mukamel Group, Department of Chemistry, University of California, Irvine, USA	Theoretical and computational physical chemistry and chemical physics; Nanoscience; Theoretical studies of ultrafast dynamics and relaxation processes of large molecules, biological complexes and semiconductors; Polymer materials; Many-body Green's function techniques.
Atomic group Jena, Helmholtz Institute Jena, Germany	Relativistic quantum dynamics of ions and beams; Relativistic, many-body and quantum electrodynamics (QED); Atomic photoionization and decay; Computer-algebraic techniques for many-particle physics; Highly-charged ions.
Theoretical Chemistry Group, Faculty of Chemistry and Geosciences, Heidelberg University, Germany	Theoretical chemistry; Ultrafast molecular processes and non-adiabatic phenomena; Strong light-matter coupling and molecular polaritonics; Dynamics of anharmonic molecules and clusters; Time-resolved spectroscopies; Methods development for high-dimensional quantum dynamics (MCTDH).
Group "Correlated and X-Ray Quantum Dynamics", Max Planck Institute for Nuclear Physics, Germany	Quantum optics; X-ray quantum dynamics; Mössbauer spectroscopy; Time-and frequency-resolved nuclear resonant scattering; Multi-mode light-matter interaction; Coherent x-ray - optical control of nuclear excitations; X-ray cavity QED.
Group "Attosecond and ultrafast x-ray optics", Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Spain	X-ray atomic, molecular and optical (AMO) physics; X-ray photo-induced phenomena; Condensed-matter theory; Physical chemistry; Attosecond and strong-field physics; Beams with orbital angular momentum.
Fernando Martin's Group, IMDEA Nanoscience & Autonomous University of Madrid, Spain	Atomic, molecular and optical (AMO) physics; Chemical physics, Attosecond physics, Surface physics; Modelling of nanostructures (molecular systems, aggregates, fullerenes, metallic and nonmetallic surfaces).
Reaction Dynamics Laboratory, Department of Chemistry, Graduate School of Science, Tohoku University, Japan	Physical chemistry; Theoretical and computational chemistry; Chemi-ionization reaction dynamics; Electron dynamics; Atomic and molecular clusters.
Group "Atomic, molecular and optical (AMO) physics", Argonne National Laboratory, USA	Atomic, molecular and optical (AMO) physics; XFEL; Ultrafast molecular photophysics; Chemical dynamics in solution phase; Nonlinear x-ray physics.
Research Group "Atomic many-body theory for structure and dynamics", Department of Physics, Stockholm University, Sweden	Atomic physics; Relativistic many-body theory; Ultra-short laser pulses; Attosecond physics; Multiply excited states; Highly charged ions; Photodetachment; Quantum dots.
Sonia Coriani Group, Department of Chemistry, Technical University of Denmark, Denmark	Theoretical and computational chemistry; Electronic structure methods; Correlated electrons; Coupled cluster methods; Damped response theory; TDDFT; X-ray spectroscopies (NEXAFS, XPS, RIXS).
Group "Molecular photoionization and photoabsorption", Department of Chemical and Pharmaceutical Sciences, University of Trieste, Italy	Theoretical and computational chemistry; Electronic structure calculations; Many-body effects; Molecular photoionization.
Group "Theoretical Atomic and Molecular Physics", Institute of Physics, Faculty of Mathematics and Natural Sciences, University of Kassel, Germany	Theoretical and computational physics and chemistry; Atomic, molecular and cluster spectroscopy; Molecular photoabsorption and photoionization; Photoelectron circular dichroism; Atoms and molecules in strong laser pulses; Multiphoton ionization; HHG; Conical intersections.

**Matter under extreme conditions, warm dense matter (WDM) and plasmas**
Group	Keywords
Theory group ''X-ray Irradiated Materials: Theory and Computation'', CFEL/DESY, Germany & Institute of Nuclear Physics, Polish Academy of Sciences, Poland	Computational studies of X-ray irradiated materials and nanoparticles; WDM; Methods and software development.
Bonitz group, Faculty of Mathematics and Natural Sciences, Christian-Albrecht University of Kiel, Germany	Many-body theory; Plasma physics; Quantum kinetic theory; Nonequilibrium Green functions; Quantum Monte Carlo; Excitations in strongly correlated systems.
Research Group "Statistical Physics", Institute for Physics, Faculty of Mathematics and Natural Sciences, University of Rostock, Germany	High energy density physics and planetary physics; Interaction of correlated matter with intense radiation; Ab-initio simulations of WDM; DFT.
Research Team "Atomic Physics of Dense Plasmas", Laboratoire de l’Utilisation des Lasers Intenses (LULI), Faculty of Science and Engineering, Sorbonne University, France	Atomic physics; High energy density physics; Laser-produced plasmas; WDM; X-ray emission spectrometry (XES).
Department "High Energy Density", Institute of Radiation Physics, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Germany	Intense laser-matter interaction; Non-equilibrium WDM; Planetary and stellar interiors; Astrophysical plasmas; Ultrafast x-ray diagnostics; Ab-initio simulations; Real time Green's functions; Particle-in-cell (PIC) simulations.
Research Team "Frontiers of Computational Quantum Many-Body Theory", Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Germany	Plasma physics; WDM; High-pressure physics; X-ray Thomson scattering; Path integral Monte Carlo (PIMC); DFT; Linear and nonlinear density response theory.

**High-filed science and non-linear processes**
Group	Keywords
Research Group "Theoretical Ultrafast X-ray Science", DESY, Germany	Ultrafast X-ray -- matter interaction; XFEL; Stimulated emission in the X-ray range; Non-linear multi-photon processes; Non-linear spectroscopic and imaging techniques.
Strong Field Theory Group, Max Born Institute, Technical University Berlin, Germany	Strong field physics; Non-equilibrium dynamics; Attosecond physics; Topological and chiral dynamical phenomena.
Attosecond Theory Group, Max Born Institute, Technical University Berlin, Germany	Attosecond light-matter interaction; Attosecond spectroscopy in atoms, molecules, and condensed matter systems.
Research Team "Machine Learning for Materials Design", Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Germany	Machine learning for materials design; First-principles simulations of materials; Semiconductors; Spintronics; Thermoelectric materials.
Research Group "Theory and computer simulations", Institute of Physics of Czech Academy of Sciences, Czech Republic	Computational studies of X-ray irradiated material, clusters, nanoparticles.
Department of Theory of Condensed Matter, Institute of Spintronics and Quantum Information, Adam Mickiewicz University in Poznań, Poland	Condensed matter physics; X-ray irradiated materials; Strongly correlated systems; Magnetism; Ultrafast phenomena; DFT; MD simulations.
Group "Theoretical quantum dynamics and quantum electrodynamics", Max Planck Institute for Nuclear Physics, Germany	Extreme laser field physics; X-ray quantum dynamics with atoms, ions and nuclei; QED; Highly-charged ions; XFEL; X-ray quantum optics; Laser control.

**X-ray scattering, X-ray imaging**
Group	Keywords
Strong-Field Nanophysics Group, Institute for Physics, University of Rostock, Germany	Strong-field physics of finite many-particle-systems; Attosecond nanophotonics; Ultrafast x-ray imaging.
Research team "X-ray crystallography and imaging", DESY, Germany	X-ray scattering and imaging; Dynamical x-ray diffraction; X-ray cross-correlation analysis; Coherence properties of x-ray sources; XFEL; Statistical optics.
Computational Imaging Group, DESY, Germany	Imaging reconstruction methods; Machine learning; Algorithms for data science.
Research group "Computational nanoscale imaging", Max Planck Institute for the Structure and Dynamics of Matter, DESY, Germany	Development of x-ray scattering and imaging methods; Single particle x-ray imaging; Protein crystal diffuse scattering; Incoherent diffractive imaging; Diffractive image classification.
Research group "Structure of biomolecular assemblies and x-ray physics", Institute for x-ray physics, Georg August University of Göttingen, Germany	Structural biophysics; X-ray optics and imaging; Biomedical imaging; Phase contrast tomography; Soft matter; Biomolecular assemblies; Membrane self-assembly and shape transformation; Reconstruction algorithms and image processing.

**Hard condensed matter and electronic properties**
Group	Keywords
Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany	Theory and modelling of electronic and structural properties in condensed matter; Electronic response of solids and nanostructures to external electromagnetic fields; Many-body theory and TDDFT; Time-resolved spectroscopies; Solids, nanostructures (nanotubes, nanowires, clusters), biomolecules.
Group "Dynamics of Correlated Quantum Matter", I. Institute for Theoretical Physics, Hamburg University, Germany	Dynamics of quantum matter out of equilibrium; Correlated electron systems; Engineering and control of complex solids; Time-resolved spectroscopy; Development of methods for simulations of correlated systems (Green's function, non-equilibrium DMFT).
Group "Computational Condensed Matter Theory", I. Institute for Theoretical Physics, Hamburg University, Germany	Quantum-mechanical correlation effects in condensed matter; Metal-insulator transitions, (high-temperature) superconductivity; Design and control of quantum systems.
Group "Nonequilibrium Quantum Dynamics", I. Institute for Theoretical Physics, University of Hamburg, Germany	Nonequilibrium quantum statistical systems; Driven dissipative quantum systems; Biomolecular light-harvesting complexes; Nanostructures and molecular electronics; Nonequilibrium quantum solvation effects; X-ray spectroscopy in liquids; Noncollinear magnetic structures (skyrmions, spin helices); Analytical and numerical real-time path-integral techniques.
Research Group Bester "Theory of Nanoscopic Systems", Department of Chemistry, University of Hamburg, Germany	Theory of nanoscopic systems; Solid state quantum optics; Manipulation of quantum states; Electronic correlations in artificial atoms; Photoelectrochemistry; Ultrafast dynamical processes; Wave function Imaging; Colloidal nanostructures; Piezoelectric effects; Methods: ab-initio (DFT, GW), semi-empirical (AEPs) and coupled to quantum chemistry methods (screened CI).
Division "Materials Theory", Department of Physics and Astronomy, Uppsala University, Sweden	First principles calculations of bulk and surfaces, including magnetism and chemical bonding; DFT; DMFT (Codes: UppASD for spin dynamics; RSPt - for DMFT calcs of strongly-correlated systems;) Calculations of X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) for strongly correlated materials.
Department "Theory of Condensed Matter", Institute for Molecules and Materials, Radboud University, Netherlands	Condensed matter theory; Quantum mechanics; Correlation effects in electronic structure; High-temperature superconductivity ; Magnetism; 2D materials; Fluctuating membranes; Graphene.
Research group "Condensed Matter", Center for Theoretical Physics (CPHT), CNRS, Ecole Polytechnique, France	Strong electronic Coulomb interactions in solid state systems; Strongly correlated systems; Metal-insulator transitions; Methods: DFT, LDA+DMFT, GW+DMFT.
Freericks group, Department of Physics, Georgetown University, USA	Nanoscale electronics (Josephson junctions, thermoelectric devices, and spintronics); Nonlinear and nonequilibrium response in strongly correlated bulk materials and nanostructures; Superconductivity, electronic transport, inelastic light scattering and thermal transport in bulk real materials; Exact solutions of correlated many-body systems.
Solid-state theory group (SOLgroup), Physics Department, Humboldt University of Berlin, Germany	Condensed-matter theory; Ab initio simulations of solids; Many-body theory; Theoretical spectroscopy; Electron-phonon coupling; Organic and inorganic semiconductors; Hybrid materials and nanostructures; Superconductivity; Photoemission, optical and X-ray absorption; Electron-loss spectroscopy; Raman scattering; DFT; TDFT; (L)APW+lo.
Aoki Group, Department of Physics, The University of Tokyo, Japan	Many-body and topological effects in correlated electron systems; Superconductivity; Magnetism; Topological systems; Non-equilibrium phenomena; Materials design.
Research Group "Theory of Dynamics in Quantum Materials", Max-Born-Institut, Technical University Berlin, Germany	Condensed matter theory; Superconductivity; Magnetism; Light-matter interaction; Methods: TD-DFT, DMFT, tight-binding model.
Quantum Materials, Center for Computational Quantum Physics, Flatiron Institute, USA	Condensed matter physics; Quantum materials; Superconductivity and magnetism; Materials under non-equilibrium conditions; Numerical methods for the many-electron problem.
Group Ebert, Department of Chemistry, Ludwig Maximilian University of Munich, Germany	Electronic structure of solids; Strongly correlated materials; Magnetism and magnetic materials; Solid state spectroscopy; DMFT; Software development (SPRKKR, SPR-TB-KKR).
Group "Theory of spectroscopy, dynamics and numerical methods for complex materials", Institute for Theoretical Physics, Heidelberg University, Germany	Theory of spectroscopy (pump-probe experiments, multi-colour spectroscopy, terahertz, free-electron laser, and synchrotron based x-ray spectroscopies); Dynamics and numerical methods for complex materials; Strongly correlated electron systems; MDFT+DMFT.
Group "Light-Matter Control of Quantum Materials", Faculty 1 - Physics / Electrical Engineering, University of Bremen, Germany	Theoretical condensed matter physics; Interaction of matter with light; Non-equilibrium many-body physics; Quantum materials, and quantum optics; Development of Density Functional Tight Binding (DFTB).
Cohen Group, School of Chemistry, Tel Aviv University, Israel	Nonequilibrium phenomena in chemical and condensed matter physics; Strongly correlated quantum systems; Molecular electronics; Quantum Monte Carlo; DMFT.
Chair "Theoretical Physics III", Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Germany	Electronic structure of correlated systems; DMFT; Cluster approaches (Cluster perturbation theory, variational cluster approach, dynamical cluster approximation); Non-equilibrium Green's function methods; Compton scattering; Spintronics.
Chair "Computational Materials Modeling", Institute of Physics, Brandenburg University of Technology, Germany	Ultrafast light-matter interaction; Photoelectron momentum microscopy; Laser-driven electron and spin dynamics; Attosecond XAS and RIXS.
Team "Research of Advanced Materials", University of West Bohemia, Czech Republic	Theoretical methods for the description of the electronic structure of solids; Interpretation of experimental electron spectra; Spin-angle-resolved photoemission; Topological insulators; Software development (SPR-KKR).
Research Group of Alessandro Toschi "Quantum Many-Body Physics", Institute of Solid State Physics, The Vienna University of Technology, Austria	Quantum many-body physics; Correlated electron systems; Superconductivity; Quantum criticality; Electronic confinement in surfaces.
The Devereaux Group, Department of Materials Science and Engineering, Stanford University, USA	Theoretical condensed matter physics and computational physics; Development of numerical methods and theories of photon-based spectroscopies of strongly correlated materials.
Group of Karsten Held, Research Unit "Computational Materials Science", Institute of Solid State Physics, The Vienna University of Technology, Austria	Computational Materials Science; Strongly correlated systems; Unconventional superconductivity; f-electron systems; Oxide heterostructures; Nanostructures; LDA+DMFT; GW+DMFT; Dynamical vertex approximation.
Research Group Michael Scherer, Department of Physics, Ruhr University Bochum, Germany	Correlated quantum-many body systems; Quantum phase transitions and critical phenomena; Quantum spin liquids; Ultracold quantum gases; Renormalisation group methods.
Chair "Theoretical Physics C", Institute for Theoretical Solid State Physics, RWTH Aachen University, Germany	Solid-state theory; Correlated electrons; Superconductivity; Magnetism; Perturbation theory; Renormalization group methods.
Condensed Matter Theory Group, International School for Advanced Studies (SISSA), Italy	Condensed matter theory; Strongly correlated many-body systems; Superconductivity; Cold atoms; Nonequilibrium dynamics; DMFT+DFT.
Research team "Nanomagnetism and high frequencies", Department of Magnetic Objects on the NanoScale (DMONS), Strasbourg Institute of Material Physics and Chemistry (IPCMS), France	Micromagnetism; Topological structures in ferroic materials; Fast magnetization dynamics; Numerical methods and code development (tetmag- micromagnetic finite-element software).
Group of Eva Pavarini "Strongly Correlated Electron Systems", Forschungszentrum Jülich, Germany	Many-body physics; Electronic structure methods (LMTO, NMTO, LAPW, pseudopotentials, LDA, LDA+U); Many-body techniques (DMFT, QMC, NCA, variational methods, perturbative RG); Quantum Monte-Carlo.
Department of Condensed Matter Theory, Institute of Physics (FZU), Czech Academy of Sciences, Czech Republic	Condensed matter theory; Electronic structure calculations; Strongly correlated systems; Magnetism; X-ray spectroscopies; Methods: DFT+DMFT, exact diagonalization of many-body models using the Lanczos method.
Group of Jan Kuneš "Theory of electronic correlations and collective phenomena", Institute of Solid State Physics, The Vienna University of Technology, Austria	Theory of electron correlations and collective phenomena; Magnetism; Superconductivity; DMFT; LDA+DMFT; RIXS.
Group "Computational Quantum Materials", Institute for Theoretical Physics and Astrophysics, Julius Maximilian University of Würzburg, Germany	Correlated many-body systems and electronic structure of solids; Topological states of matter; Nanoscopic systems; Novel and functional materials; High-Tc superconductors; Computational methods for strongly correlated fermions.
Gull group, Faculty of Physics, University of Warsaw, Poland	Quantum many-body theory; Strongly correlated electron systems; Condensed matter physics; Non-equilibrium methods for quantum impurities, molecules, and solids; Monte Carlo and tensor decomposition methods.
Jeschke-Otsuki Group, Research institute for Interdisciplinary science, Department of Physics, Faculty of Science, Okayama University, Japan	Solid state theory and computational materials science; Quantum and classical magnetism; Unconventional superconductivity; Method development: DFT+DMFT (Dcore package), Feynman diagrams, Quantum Monte Carlo, continuous-time quantum Monte-Carlo (CT-QMC).
Research Group "Computational Quantum Science", Faculty of Physics, The Vienna University of Technology, Austria	Quantum many-body theory; Renormalization-group approaches; Cold atomic gases and nanostructures; Machine learning approaches.
Research Group Jahnke "Theoretical Solid-State Physics", Institute for Theoretical Physics, University of Bremen, Germany	Optical and electronic properties of semiconductor nanostructures; Ultrafast phenomena; Coherent optical nonlinearities; Quantum optics and laser theory for semiconductor systems; Microscopic description of non-equilibrium and many-body effects, Carrier interaction effects in nanostructures; Quantum kinetics.
Theoretical Spectroscopy Group, Irradiated Solids Laboratory, Ecole Polytechnique, France	Theoretical condensed matter physics; Electronic structure and excitations; Many-body theory; First-principles calculations; Dynamical many-body effects; Theory of photoemission.
QUDYMA group, Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Spain	Theory and computational modelling of electronic structure in condensed matter; Dynamics of quantum matter out of equilibrium; Attosecond and strong-field physics; Many-body theory and real-time first-principle approaches; Ultrafast and nonlinear x-ray spectroscopy.

**Hard and soft condensed matter, structure and dynamics**
Group	Keywords
Research Team "Disordered Systems and Applications", Laboratoire de Physique de l’École normale supérieure, Sorbonne University, France	Statistical physics of classical and quantum systems; Condensed Matter; Disordered systems, glasses, liquids; High-dimensional statistics; Machine learning.
Research Team "Statistical Physics", Laboratoire Charles Coulomb (L2C), University of Montpellier, France	Theoretical condensed matter physics; Condensed matter theory; Thermodynamics and statistical mechanics; Glasses; Polymers; Liquids; Colloids; Statistical mechanics; Computational materials science; MD and Monte Carlo simulations.
Statistical Physics for Quantitative Biology (SPQB) Group, Department of Physics, Sapienza University of Rome, Italy	Statistical physics; Mean field theory of glasses and jamming transitions; Amorphous solids; Machine learning approaches.
Gulliver Lab, ESPCI Paris PSL & CNRS, France	Statistical Mechanics, disordered systems, aging dynamics, coarsening processes, nonequilibrium critical dynamics, rheology of glassy systems and complex fluids, granular materials and jamming transition, active matter, spin glasses, supercooled liquids, amorphous materials.
Lise-Meitner Group "Simulations from Ab Initio Approaches", Max Planck Institute for the Structure and Dynamics of Matter, Germany	Structural and electronic properties of complex weakly bonded systems; Molecular crystals; Supported nanodevices and hybrid organic-inorganic heterostructures; DFT; Path integrals; Machine-learning; Software development (FHI-aims, i-PI).
Department of Computational Materials Science, Institute of Nuclear Physics, Polish Academy of Sciences, Poland	Lattice dynamics; Strongly correlated systems; Phase transitions; Superconductivity; Nanostructures.
Theoretical Physics II , Institute of Physics, University of Augsburg, Germany	Statistical physics; Biophysics; Brownian dynamics; Fiber networks.
Group "High Performance Computing and Data Science", DESY, Germany	High performance computing for MD simulations; Multiscale simulations in fluid dynamics; Machine learning.
Group "Materials Chemistry and Catalysis", Debye Institute for Nanomaterials Science, Department of Chemistry, Utrecht University, Netherlands	Electronic and magnetic structure of condensed matter and heterogeneous catalysts in operando; X-ray absorption spectroscopy (XAS); Resonant Inelastic X-ray Scattering (RIXS); In-situ X-ray spectromicroscopy; Ab-initio calculations, cluster based semi-empirical charge transfer multiplet calculations; CTM4XAS software for simulations of core-level spectra (XAS, EELS, XPS, RIXS, Auger) of transition metal and rare earth systems.
Group Lundberg, Department of Chemistry - Ångström Laboratory, Uppsala University, Sweden	Quantum chemistry; X-ray spectroscopy; Redox reactions; Enzymatic and biomimetic reactions; Solar fuel catalysis; Methods: Development of approaches to interpret X-ray spectra of transition-metal catalysts, multiconfigurational methods.
Team "Surfaces, Interfaces and Nanostructures", Néel Institute, CNRS, France	Theoretical approaches to x-ray spectroscopies; Electronic structure; Magnetism; Attosecond x-ray spectroscopy; Methods: development of ab initio computational code FDMNES for simulations of x-ray absorption, emission and scattering spectroscopies.
Research Group Herrmann, Institute of Inorganic and Applied Chemistry, University of Hamburg, Germany	Theoretical and computational chemistry; First-principles theory of molecular and nanoscale spintronics; Molecular magnetism; Vibrational spectroscopy.
Research Group "Experimental X-ray studies of Liquids and Surfaces (XSoLaS)", Department of Physics, Stockholm University, Sweden	Computational materials science; Quantum chemistry; Molecular modelling; MD simulations; Water simulations; DFT, TDDFT; XAS and XES.
Penfold Research Group, Chemistry School of Natural and Environmental Sciences, Newcastle University, UK	Theoretical and computation studies of photoexcited dynamics in molecules; Non-equilibrium dynamics; Ultrafast pump-probe spectroscopies; XFELs.
Research Group "QCMD: Molecular Simulations", Department of Physics, Stockholm University, Sweden	MD simulations; Quantum chemistry; Electrolyte solutions and solar cell materials; Time-resolved x-ray spectroscopies.
Klaus Møller Group, Theoretical, Computational and Femtochemistry, Department of Chemistry, Technical University of Denmark (DTU), Denmark	Theoretical and computational physical chemistry; Ultrafast chemical dynamics; Photochemistry; Ultrafast time-resolved techniques; Wave-packet quantum calculations; MD simulations.
Mikkelsen Group, Department of Chemistry, University of Copenhagen, Denmark	Dynamics and thermodynamics of chemical reactions; Scattering properties of atmospheric molecular clusters; Solar-batteries; Molecular electronics; Methods: DFT, Møller Plesset and coupled cluster theory.
Institute of Theoretical Chemistry, Ulm University, Germany	Theoretical surface and interface chemistry; theoretical electrochemstry; Water-solid interfaces; Electrical double layer; Methods: DFT, Ab-initio molecular dynamic
Manganas Group "Advanced Experimental and Theoretical Spectroscopy", Max Planck Institute for Coal Research, Germany	Theoretical chemistry; Quantum chemistry; Theoretical x-ray spectroscopy; Molecular theory; Catalysis; Ab-initio electronic structure calculations.
Department "Molecular Theory and Spectroscopy", Max Planck Institute for Coal Research, Germany	Quantum chemistry; Computational chemistry; Molecular spectroscopy; Small molecules; Transition metal complexes; DFT; Correlated single- (CCSD(T)) and multireference (MR-CI, SORCI, NEVPT2) ab initio wavefunction methods; Large-scale quantum chemistry software ORCA.
Theoretical Photodynamics Research Group, University of Chemistry and Technology, Czech Republic	Theoretical chemistry; Quantum chemistry; Photochemistry; X-ray initiated photodynamics and spectroscopy; Atmospheric chemistry and astrochemistry; Electron transfer processes and ionization in aqueous systems.
Group "Theory and Simulation", Institute of Materials Physics in Space, German Aerospace Center (DLR), Germany	Non-equilibrium statistical physics; Viscous liquids, melts, soft- and active-matter systems; Alloys; Nonlinear response of matter; Mass-transport processes; Mode-coupling theory (MCT); MD simulations; Machine-learning of interaction potentials for metallic melts and complex fluids.
Group "Granular Matters" Institute of Materials Physics in Space, German Aerospace Center (DLR)/ Institute of Theoretical Physics, University of Cologne, Germany	Granular materials; Complex fluids; Disordered systems; Glass transition; Glassy dynamics; Rheology; Mode-coupling theory (MCT); Quantum computing in materials physics and machine learning.
Bjornsson group "Computational molecular chemistry", Chemistry and Biology of Metals Laboratory (LCBM), CEA, France	Computational molecular chemistry; Spectroscopic properties of inorganic complexes; Computational molecular catalysis; Methods development and software: Molecular mechanics (MM), DFT, coupled cluster and multiconfigurational methods, QM/MM.
Theoretical Chemistry Group, Department of Chemistry, Humboldt University of Berlin, Germany	Quantum chemistry of complex molecular systems; Transition metal chemistry and spectroscopy; Theoretical organic and organometallic chemistry; Multireference electronic structure theory; Method development: Density Matrix Renormalization Group (DMRG), Full-Configuration Interaction Quantum Monte-Carlo (FCIQMC), Humboldt Multireference (HUMMR).
Condensed Matter Simulation Group (CMSG), Department of Physics, University of Liege, Belgium	Condensed matter physics; Quantum chemistry; Glasses; Phase-change materials; Chemical bonding in glasses; Metavalent bonding; Chalcogenides.
Research Team "Theory of Complex Systems", Center for Advanced Systems Understanding (CASUS), Germany	Theoretical chemistry; Computational physics; Electronic structure calculations; Quantum Mechanics; DFT; Ab-initio MD, Car-Parinello MD; Machine learning for quantum simulations and computing; Structure and dynamics of water; Software development (CP2K).
Research Group "Electronic Excitations and Molecular Dynamics", Science Institute of the University of Iceland, Iceland, and Department of Chemical and Pharmaceutical Sciences, University of Trieste, Italy	Computational chemistry; Physical chemistry; Femtochemistry; Molecular reaction dynamics; Electronic excited states; Time resolved x-ray scattering; Molecular spectroscopy; Photoactive organic and transition metal compounds for solar energy conversion and photocatalysis; Methods: MD, DFT, QM/MM and atomic scale simulations.
Theoretical Chemistry Group, Department of Chemistry, Ecole Normale Supérieure, France	Theoretical chemistry; Chemical reactivity in solution, at interfaces and in biochemical environments; Water and hydrogen-bond dynamics; Neural network potentials for simulating chemical reactions.
Matera Group "Multiscale Modelling from the Electron to the Reactor", Theory Department, Fritz Haber Institute of the Max Planck Society, Germany	Multiscale modeling for bridging electronic and atomistic models; Atomistic-continuum coupling; First principles kinetic Monte Carlo; Software development (kmos); Heterogeneous catalysis; Photochemistry and electrochemistry; Charge transport; Uncertainty quantification and sensitivity analysis; High-dimensional discretization.
Research Group "Condensed Matter Physics and Ultrafast Phenomena", University of Kassel, Germany	Solid state physics; Biophysics; Ultrafast phenomena in solids and nanostructures; Ultrafast light-matter interaction; Laser ablation; Ultrafast heating and melting; X-ray spectroscopy.
Department of Low-dimensional Systems, Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Spain	Atomic and molecular physics; Surface science; Theory and first-principles simulations of low-dimensional materials; Nanostructures; Catalysis; Graphene and graphitic nanomaterials.

**Computational biology and biophysics**
Group	Keywords
Research Group Netz "Theoretical Bio- and Soft Matter Physics", Department of Physics, The Free University of Berlin, Germany	Dynamics and structure of biological and liquid matter; Reaction kinetics and protein folding; Conformational transitions; Non-equilibrium processes; Water simulations; IR spectroscopy; Methods: ab-initio and classical MD, coarse-grained simulations, field-theoretic and stochastic methods.
Group of Caleman/Timneanu, Division "Chemical and Bio-Molecular Physics", Department of Physics and Astronomy, Uppsala University, Sweden	MD simulations of irradiated materials (molecules, biomolecules, liquids); Software development (GROMACS).
Theoretical Physics II , Institute of Physics, University of Augsburg, Germany	Statistical physics; Phase transitions; Biophysics; Intra-cellular organization; Wetting; Liquid spherical shells; Liquid condensates; Surface phase transitions.
NIC research group "Computational Structural Biology", Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich, Germany	Computational structural biology; Theoretical biological physics; Molecular dynamics; Multiscale modelling; Simulations of tissues, tumours.
Protein Machinists Lab, Institute for Nanostructure and Solid State Physics, University of Hamburg, Germany	Structural biology; Protein dynamics; Development of the software suite Vagabond for refining protein structures.
Department "Theoretical and Computational Biophysics", Max Planck Institute for Multidisciplinary Sciences, Germany	Theoretical and computational biophysics; Computational biomolecular dynamics; Mathematical biophysics; Atomistic simulations of structure and dynamics of proteins; Quantum hybrid methods.
Division "X-ray photon science", Department of Physics and Astronomy, Uppsala University, Sweden	Molecular biophysics; Warm dense matter; XFEL; Radiation damage of materials; Coherent diffractive imaging; Serial femtosecond crystallography.

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