Computational Condensed Matter Theory Group

Selected Recent Publications

Perspective: Theory of quantum transport in molecular junctions M. Thoss and F. Evers J. Chem. Phys. 148, 030901 (2018)
Silver makes better electrical contacts to thiol terminated silanes than gold H. Li, T. A. Su, M. Camarasa-Gómez, D. Hernangómez-Pérez, S. E. Henn, V. Pokorný, C. D. Caniglia, M. S. Inkpen, R. Korytár, R. Steigerwald, C. Nuckolls, F. Evers, and L. Venkataraman Angew. Chem. 129, 14333 (2017)
Multiplicity of atomic reconfigurations in an electrochemical Pb single-atom transistor F.-Q. Xie, X.-H. Lin, A. Gross, F. Evers, F. Pauly, and Th. Schimmel Phys. Rev. B 95, 195415 (2017)
Preface: Special topic on frontiers in molecular scale electronics F. Evers and L. Venkataraman J. Chem. Phys. 146, 092101 (2017)
Incommensurate quantum-size oscillations in acene-based molecular wires - Effects of quantum fluctuations P. Schmitteckert, R. Thomale, R. Korytár, and F. Evers J. Chem. Phys. 146, 092320 (2017)
Density propagator for many-body localization: finite size effects, transient subdiffusion, (stretched-)exponentials S. Bera, G. De Tomasi, F. Weiner, and F. Evers Phys. Rev. Lett. 118, 196801 (2017)
Functional renormalization group approach to electronic structure calculations for systems without translational symmetry C. Seiler and F. Evers Phys. Rev. B 94, 155102 (2016) (Editor's Suggestion)
Graphene with vacancies: supernumerary zero modes N. Weik, J. Schindler, S. Bera, G. C. Solomon, and F. Evers Phys. Rev. B 94, 064204 (2016)
First-principles study of the structure of water layers on flat and stepped Pb electrodes X. Lin, F. Evers, and A. Groß Beilstein J. Nanotechnol. 7, 533 (2016)
Quasi-particle self-consistent GW for molecules F. Kaplan, M. E. Hardling, C. Seiler, F. Weigend, F. Evers, and M. J. van Setten J. Chem. Theory Comput. 12, 2528 (2016)
Off-Diagonal self-Energy terms and partially self-consistency in GW calculations for single molecules: efficient implementation and quantitative effects on ionization potentials F. Kaplan, F. Weigend, F. Evers, and M. J. van Setten J. Chem. Theory Comput. 11, 5152 (2015)
Conductance saturation in highly conductive molecular junctions T. Yelin, R. Korytár, N. Sukenik, R. Vardimon, B. Kumar, C. Nuckolls, F. Evers, O. Tal Nat. Materials 15, 444 (2016)
Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: spin- orbit interaction and scattering with local impurity sites J. Wilhelm, M. Walz and F. Evers Phys. Rev. B 92, 014405 (2015)
Ab Initio Transport Calculations for Functionalized Graphene Flakes on a Supercomputer M. Walz, A. Bagrets, F. Evers, and I. Kondov High Performance Computing in Science and Engineering '15, Springer pp. 139-154 (2016)
GW 100: Benchmarking G0W0 for molecular systems M. J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin,J. R. Deslippe, S. G. Louie, C. Yang, F. Weigend, J. B. Neaton, F. Evers, P. Rinke J. Chem. Theory Comput. 11, 5665 (2015)
Local Current Density Calculations for Molecular Films from Ab Initio M. Walz, A. Bagrets, and F. Evers J. Chem. Theory Comput. 11, 5161 (2015)
Resonance shifts and spill-out effects in self-consistent hydrodynamic nanoplasmonics G. Toscano, J. Straubel, A. Kwiatkowski, C. Rockstuhl, F. Evers, H. Xu, N. Mortensen, M. Wubs Nat. Communications 6, 7132 (2015)
Spin Transition in Arrays of Gold Nanoparticles and Spin Crossover Molecules E. J. Devid, P. N. Marthinho, M. V. Kamalakar, I. Salitros, U. Prendergast, J.-F. Dayen, V. Meded, T. Lemma, R. Gonzalez Prieto, F. Evers, T. E. Keyes, M. Ruben, B. Doudin, S. J. van der Molen ACS Nano 9, 4496 (2015)
Kondo effect in binuclear metal-organic complexes with weakly interacting spins L. Zhang, A. Bagrets, D. Xenioti, R. Korytár, M. Schackert, T. Miyamachi, F. Schramm, O. Fuhr, R. Chandrasekar, M. Alouani, M. Ruben, W. Wulfhekel, F. Evers Phys. Rev. B 91, 195424 (2015)
Impact of Electrode Density of States on Transport through Pyridine-Linked Single Molecule Junctions O. Adak, R. Korytár, A. Y. Joe, F. Evers, L. Venkataraman Nano Lett., 15, pp 3716–3722 (2015)
Exchange processes in the contact formation of Pb electrodes X. H. Lin, A. Dasgupta, FQ. Xie, T. Schimmel, F. Evers, A. Gross E. Chim. Acta  140,   S.I.: SI   p. 505-510 (2014)
Electron-vibration interaction in the presence of a switchable Kondo resonance realized in a molecular junction D. Rakhmilevitch, R. Korytár, A. Bagrets, F. Evers, O. Tal Phys. Rev. Lett. 113, 236603 (2014)
Ab Initio Transport Calculations for Single-Atom Copper Junctions in the Presence of Hydrogen Chloride P. Schnäbele, R. Korytár, A. Bagrets, T. Roman, T. Schimmel, A. Groß, F. Evers J. Phys. Chem. C 118, 28252 (2014)
Density of States in Graphene with Vacancies: Midgap Power Law and Frozen Multifractality V. Häfner, J. Schindler, N. Weik, T. Mayer, S. Balakrishnan, R. Narayanan, S. Bera, F. Evers   Phys. Rev. Lett. 113, 186802 (2014)  
Signature of the Dirac cone in the properties of linear oligoacenes R. Korytár, D. Xenioti, P. Schmitteckert, M. Alouani, F. Evers Nat. Communications 5, 5000 (2014)
Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current density J. Wilhelm, M. Walz, F. Evers Phys. Rev. B 89, 195406 (2014)
Current Patterns and Orbital Magnetism in Mesoscopic dc Transport M. Walz, J. Wilhelm, F. Evers Phys. Rev. Lett. 113, 136602 (2014)
Plasmons in Molecules S. Bernadotte, F. Evers, C. Jacob J. Phys. Chem. C. 117, 1863 (2013)
Density functional theory with exact XC potentials: Lessons from DMRG studies and exactly solvable models F. Evers and P. Schmitteckert Phys. Status Solidi B 250, 2330 (2013)
Invariants of the single impurity Anderson model and implications for conductance functionals F. Evers, P. Schmitteckert Euro. Phys. Lett. 103, 47012 (2013)
Statistics of Conductances and Subleading Corrections to Scaling near the Integer Quantum Hall Transition H. Obuse, S. Bera, A. W. W. Ludwig, I. A. Gruzberg, F. Evers Euro. Phys. Lett. 104, 27014 (2013)
Transport properties of individual C60-molecules G. Geranton, C. Seiler, A. Bagrets, L. Venkataraman, F. Evers J. Chem. Phys. 139, 23 (2013)
Atomically Wired Molecular Junctions: Connecting a Single Organic Molecule by Chains of Metal Atoms T. Yelin, R. Vardimon, N. Kuritz, R. Korytár, A. Bagrets, F. Evers, L. Kronik, O. Tal Nano Letters 13, ppn.1956-1961 (2013)
Spin locking at the apex of nano-scale platinum tips R. Korytár, F. Evers Surface Science, Dec 2013, Vol.618, pp.49-52  
C58 on Au(111): A scanning tunneling microscopy study N. Bajales, S. Schmaus, T. Miyamashi, W. Wulfhekel, J. Wilhelm, M. Walz, M. Stendel, A. Bagrets, F. Evers, S. Ulas, B. Kern, A. Böttcher, and M. M. Kappes J. Chem. Phys. 138, 104703 (2013)
Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111) J. Wilhelm, M. Walz, M. Stendel, A. Bagrets, and F. Evers Phys. Chem. Chem. Phys. 15, 6684 (2013)  
The GW Method for quantum chemistry applications: theory and implementation M.J. van Setten, F. Weigend, and F. Evers J. Chem. Theory Comput. 9, 232 (2013)
Finite-Size and Irrelevant Corrections to Scaling Near the Integer Quantum Hall Transition H. Obuse, I. A. Gruzberg, and F. Evers Phys. Rev. Lett. 109, 206804 (2012)
Quantum size effects in the atomistic structure of armchair nanoribbons A. Dasgupta, S. Bera, F. Evers, and M. J. van Setten Phys. Rev. B 85, 125433 (2012)
Transport calculations based on density functional theory, Friedel's sum rule, and the Kondo effect P. Tröster, P. Schmitteckert, and F. Evers Phys. Rev. B 85, 115409 (2012)
Single molecule magnetoresistance with combined antiferromagnetic and ferromagnetic electrodes A. Bagrets, S. Schmaus, A. Jaafar, D. Kramczynski, T. Kazu Yamada, M. Alouani, W. Wulfhekel, and F. Evers Nano Lett. 12, 5131 (2012)
Charge susceptibility in Kondo systems at half filling: DMRG study P. Schmitteckert and F. Evers Ann. Phys. 524, L1 (2012)
Electrical control over the Fe(II) spin crossover in a single molecule: Theory and experiment V. Meded, A. Bagrets, K. Fink, R. Chandrasekar, M. Ruben, F. Evers, A. Bernand-Mantel, J. S. Seldenthuis, A. Beukman, and H. S. J. van der Zant Phys. Rev. B 83, 245415 (2011)
Wave function multifractality and dephasing at metal–insulator and quantum Hall transitions I. S. Burmistrov, S. Bera, F. Evers, I. V. Gornyi, and A. D. Mirlin Ann. Phys. 326, 1457 (2011)
Giant magnetoresistance through a single molecule S. Schmaus, A. Bagrets, Y. Nahas, T. K. Yamada, A. Bork, M. Bowen, E. Beaurepaire, F. Evers, and W. Wulfhekel Nat. Nanotechnology 6, 185 (2011)

Recent Master and PhD Thesis

Graphene at large vacancy concentrations – Small clusters and their signature in the density of states N. Weik Diploma Thesis, Karlsruhe Institute of Technology (KIT), Institut für Theorie der Kondensierten Materie (2013)
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