Department of Physics

Computational nanoscience

 

Computational nanoscience

Theoretical Nanophysics and Computational Nanoscience

Our computational nanosciences group focuses on the basic research of atomic clusters, low-dimensional structures, hybrid correlated systems and other nanoscale objects. We use various computational and phenomenological approaches, including density-functional theory, non-equilibrium Green’s functions, real-time path integral techniques, quasiclassical techniques, molecular dynamics, and Monte Carlo methods. Our group is interdisciplinary by mixing researchers from physics, chemistry and biology departments, and it consists of three professors, six senior researchers, ten post-docs, as well as around 15 PhD and master students.

The group comprises seven subgroups:

photo, January 2016

  • Group members »
    Professors and senior researchers
    Postdocs
    • Philippe Djorwé
    • Andrey Bazhenov (chemistry)
    • Serena Donnini (biology)
    • Sahoo Gokarneswar (chemistry)
    • Timo Hyart
    • Rosalba Juarez-Mosqueda
    • Elena Kuisma
    • Mikael Kuisma
    • Mikhail Kuklin
    • Johan Lindgren (chemistry)
    • Dmitry Morozov (chemistry)
    • Pauli Virtanen
    • Janne Nevalaita
    PhD students
    • Souvik Agasti
    • Faluke Aikebaier
    • Luis Cort
    • Lars Gell (chemistry)  
    • Markku Hyrkäs
    • Sami Kaappa
    • Daniel Karlsson
    • Topi Korhonen (-8/2016)
    • Richard Lynn
    • Teemu Peltonen
    • Emmi Pohjolainen
    • Elena Semina (chemistry) 
    • Niko Säkkinen
    • Sakari Tuokko (chemistry) 
    • Riku Tuovinen (-7/2016)
    Undergraduate students
    • Saku Antikainen
    • Antti Pihlajamäki
    • Aili Asikainen
    • Saara Lautala
    • Sampsa Kiiskinen
    • Terhi Moisala
    • Elli Selenius
    • Juuso Sääksvuori
    • Juho Koivula
    • Kalle Kansanen
    • Petri Kuusela
    • Risto Ojajärvi
  • Group alumni »
    • Olga Lopez Acevedo
    • Jaakko Akola
    • Jenni Andersin
    • Xi Chen
    • Andre Clayborne
    • Pentti Frondelius
    • Klaas Giesbertz
    • Claudia Gomes da Rocha
    • Katarzyna Kacprzak
    • Kari Rytkönen
    • Janne Kalikka
    • Ville Kotimäki
    • Daniela Koudela
    • Julen Larrucea
    • Matti Manninen
    • Petri Myöhänen
    • Ville Mäkinen
    • Juha-Pekka Nikkarila
    • Lauri Nykänen
    • Michael Ruggenthaler
    • Esa Räsänen
    • Adrian Stan
    • Anna-Maija Uimonen
    • Michael Walter
    • Riku Tuovinen
    • Topi Korhonen
  • Publications from 2016 »
    • T. Korhonen, P. Koskinen, Limits of stability in supported graphene nanoribbons subject to bending, Physical Review B 93, 245405 (2016)

    • P. Koskinen, Quantum simulations of one-dimensional nanostructures under arbitrary deformations, Phys. Rev. Applied 6, 034014 (2016)

    • Juha Koivistoinen, Lucia Sladkova, Jukka Aumanen, Pekka Koskinen, Andreas Johansson, Pasi Myllyperkiö, Mika Pettersson, From seeds to islands: Formation of oxidized graphene induced by two-photon oxidation, submission to Journal of Physical Chemistry C 120, 22330 (2016)

    • Nonappa, T. Lahtinen, J.S. Haataja, T.R. Tero, H. Häkkinen, and O.Ikkala, Template-free supracolloidal self-assembly of atomically precise gold nanoclusters: From 2D colloidal crystals to spherical capsids, Angew. Chemie 55, 16035 (2016)

    • Y. Wang, H. Su, L. Ren, S. Malola, S. Lin, B.K. Teo, H. Häkkinen, and Nanfeng Zheng, Site preference in multi-metallic nanoclusters: Incorporation of alkali-metals ions or copper atoms into alkynyl-protected body-centered-cubic (Au7Ag8(C=CtBu)12)+ cluster, Angew. Chemie 55, 15152 (2016)

    • R. Juarez-Mosqueda, S. Kaappa, S. Malola and H. Häkkinen, Analysis of the electronic structure of non-spherical ligand-protected metal nanoclusters: The case of a box-like Ag67, J. Phys. Chem C DOI: 10.1021/acs.jpcc.6b10618

    • C. Stiehler, N. Nilius, J. Nevalaita, K. Honkala and H. Häkkinen, Gold/Isophorone Interaction Driven by Keto/Enol Tautomerization, J. Phys. Chem. C 120, 21962 (2016)

    • J. Yan, H. Su, H. Yang, C. Hu, S. Malola, S. Lin, B.K. Teo, H. Häkkinen and N.F. Zheng, Asymmetric Synthesis of Chiral Bimetallic (Ag28Cu12(SR)24)(4-) Nanoclusters via Ion Pairing, J. Am. Chem. Soc. 138, 12751 (2016)

    • H. Häkkinen, Electronic shell structures in bare and protected metal nanoclusters, Advances in Physics X 1, 467 (2016)

    • T. Lahtinen, E. Hulkko, K. Sokolowska, T-R. Tero, V. Saarnio, J. Lindgren, M. Pettersson, H. Häkkinen and L. Lehtovaara, Covalently linked multimers of gold nanoclusters Au102 and Au~250, Nanoscale 8, 18665 (2016)

    • B. Zhang, S. Kaziz, H.H. Li, D. Wodka, S. Malola, O. Safonova, M. Nachtegaal, C. Mazet, I. Dolamic, J. Liorca, E. Kalenius, L.M.L. Daku, H. Häkkinen, T. Burgi and N. Barrabes, Pd2Au36(SR)24 cluster: structural studies, Nanoscale 7, 17012 (2015)

    • J. Nevalaita, H. Häkkinen and K. Honkala, Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations, Surf. Sci 640, 10 (2015)

    • Y. Wang, X-K. Wan, L. Ren, H. Su, G. Li, S. Malola, S. Lin, Z. Tang, H. Häkkinen, B.K. Teo, Q-M. Wang and N. Zheng, Alkynyl-Protected Au34Ag28(PhC≡C)34 Nanocluster and its Catalysis: Observation of Promoting Effect of Surface Ligands on Catalysis, J. Am. Chem. Soc. 138, 3278 (2016)

    • E. Pohjolainen, X. Chen, S. Malola, G. Groenhof and H. Häkkinen, A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate Protected Gold Nanoclusters, J. Chem. Theory and Comp. 12, 1342 (2016)

    • J. Koivisto, X. Chen, S. Donnini, T. Lahtinen, H. Häkkinen, G. Groenhof and K. Honkala, Acid-base properties and surface charge distribution of the water-soluble Au102(pMBA)44-nanocluster, J. Phys. Chem C 120, 10041 (2016)

    • J. Nevalaita, H. Häkkinen and K. Honkala, Gold assisted oxygen dissociation on a Molybdenum-doped CaO(001) surface, Catal. Sci. Technol. 6, 6784 (2016)

    • M. Hartmann, J.E. Millstone and H. Häkkinen, Surface chemistry controls magnetism in cobalt nanoclusters, J. Phys. Chem. C 120, 20822 (2016)

    • K. Salorinne, S. Malola, O.A. Wong, C.D. Rithner, X. Chen, C.J. Ackerson and H. Häkkinen, Conformation and dynamics of the ligand shell of a water-soluble Au102 nanoparticle, Nature Comm. 7, 10401 (2016)

    • S. Malola and H. Häkkinen, How many gold atoms make gold metal?, Europhysics News 46/4 (2015), DOI:10.1051/epn/2015402.

    • H. Yang, Y. Wang, X. Chen, X. Zhao, L. Gu, H. Huang, J. Yan, C. Xu, G. Li, J. Wu, A. Edwards, B. Dittrich, Z. Tang, D. Wang, L. Lehtovaara, H. Häkkinen, and N. Zheng, Plasmonic twinned silver nanoparticles with molecular precision, Nature Comm. 7, 12809 (2016)

    • M. A. Tofanelli, S. Malola, T.W. Ni, K. Salorinne, B. Newell, B. Phillips, H. Häkkinen and C.J. Ackerson, Jahn-Teller effects in Au25(SR)18, Chemical Science 7, 1882 (2016)

    • R. De Alba, F. Massel, I. R. Storch, et al. Tunable phonon-cavity coupling in graphene membranes. Nature Nanotechnology, 11, 741 (2016)

    • C. F. Ockeloen-Korppi, E. Damskägg, J.-M. Pirkkalainen, T. T. Heikkilä, F. Massel, M.A. Sillanpää Low-Noise Amplification and Frequency Conversion with a Multiport Microwave Optomechanical Device. Physical Review X, 6, 041024 (2016)

    • G. Stefanucci, Y. Pavlyukh, A.-M. Uimonen, R. van Leeuwen. Erratum: Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas [Phys. Rev. B 90, 115134 (2014)]. Phys. Rev. B 93, 119906 (2016)

    • Giovanna Lani, Simone di Marino, Augusto Gerolin, Robert van Leeuwen, Paola Gori-Giorgi. The adiabatic strictly-correlated-electrons functional: kernel and exact properties. Phys. Chem. Chem. Phys. (2016)

    • E. Perfetto, A.-M. Uimonen, R. van Leeuwen and G. Stefanucci. Time-resolved photoabsorption in finite systems: A first-principles NEGF approach. J. Phys.: Conf. Ser. 696, 012004 (2016)

    • R. Tuovinen, R. van Leeuwen, E. Perfetto and G. Stefanucci. Time-dependent Landauer-Büttiker formalism for superconducting junctions at arbitrary temperatures. J. Phys.: Conf. Ser. 696, 012016 (2016)

    • R.van Leeuwen, J. Neugenbauer, L. Visscher and F. M. Bickelhaupt, Editorial for PCCP themed issue “Developments in Density Functional Theory” Phys. Chem. Chem. Phys. 18, 20864 (2016)

    • D. Karlsson and C. Verdozzi. Effective bias and potentials in steady-state quantum transport: A NEGF reverse-engineering study. J. Phys.: Conf. Ser. 696, 012018 (2016)

    • R. A. Lynn and R. van Leeuwen. Development of non-equilibrium Green's functions for use with full interaction in complex systems. J. Phys.: Conf. Ser. 696, 012020 (2016)

    • R. Tuovinen, N. Säkkinen, D. Karlsson, G. Stefanucci and R. van Leeuwen. Phononic heat transport in the transient regime: An analytic solution. Phys. Rev. B 93, 214301 (2016)

    • D. Karlsson and R. van Leeuwen. Partial self-consistency and analyticity in many-body perturbation theory: Particle number conservation and a generalized sum rule. Phys. Rev. B 94, 125124 (2016)

    • Y. Pavlyukh, A._M. Uimonen, G. Stefanucci and R. van Leeuwen. Vertex corrections for positive-definite spectral functions in simple metals. Phys. Rev. Lett. 117, 206402 (2016)

    • T.T. Heikkilä and G.E. Volovik. Flat bands as a route to high-temperature superconductivity in graphite. Chapter 6 in the book "Basic Physics of functionalized Graphite"  (Edited by Pablo Esquinazi, Springer 2016)

    • V. Kauppila, T. Hyart, and T.T. Heikkilä. Collective amplitude mode fluctuations in a flat band superconductor. Phys. Rev. B 93, 024505 (2016)

    • J. Arjoranta and T.T. Heikkilä. Intrinsic spin-orbit interaction in diffusive normal wire Josephson weak links: supercurrent and density of states. Phys. Rev. B 93, 024505 (2016)

    • P. Virtanen, T.T. Heikkilä, and F.S. Bergeret. Stimulated quasiparticles in spin-split superconductors. Phys. Rev. B 93, 014512 (2016)

    • V.J. Kauppila, F. Aikebaier and T.T. Heikkilä. Flat band superconductivity in strained Dirac materials. Phys. Rev. B 93, 214505 (2016)

    • T. Hyart and T.T. Heikkilä. Momentum-space structure of surface states in a topological semimetal with a nexus point of Dirac lines. Phys. Rev. B 93, 235147 (2016)

    • D. I. Pikulin, P. G. Silvestrov, T. Hyart, Confinement-deconfinement transition due to spontaneous symmetry breaking in quantum Hall bilayers, Nature Communications 7, 10462 (2016)

    • L. Kimme, T. Hyart, Existence of zero-energy impurity states in different classes of topological insulators and superconductors and their relation to topological phase transitions, Phys. Rev. B 93, 035134 (2016)

    • M. Horsdal, G. Khaliullin, T. Hyart, B. Rosenow, Enhancing Triplet Superconductivity by the Proximity to a Singlet Superconductor in Oxide Heterostructures, Phys. Rev. B 93, 220502(R) (2016)

    • Julien Garaud, Mihail Silaev, Egor Babaev, Thermoelectric Signatures of Time-Reversal Symmetry Breaking States in Multiband Superconductors,  Phys. Rev. Lett. 116, 097002 (2016)

    • Mikhail Silaev, Magnetic behaviour of dirty multiband superconductors near the upper critical field, Phys. Rev. B 93, 214509 (2016)

    • Mihail Silaev, Artjom Vargunin, Vortex motion and flux-flow resistivity in dirty multiband superconductors, Phys.  Rev.  B 94, 224506 (2016)