Mikko Hakala
D.Sc. (Tech.)
Docent in Physics

Currently at Aalto University, School of Chemical Engineering
Link to Research group


Research group HELIXS
Division of Materials Physics
Department of Physics
P.O.Box 64
00014 University of Helsinki



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My research interest is on the structural and electronic properties of advanced materials (for example energy and photovoltaic materials), scientific computing and data analysis. I work with computational methods (DFT-based methods for atomic and electronic structures, energetics and excitations) involving supercomputing and predictive modelling with new tools such as machine learning. At University of Helsinki I was also involved in planning and carrying out X-ray experiments at synchrotron laboratories.

I got my D.Sc.(Tech) degree in 2001 at Helsinki University of Technology where I studied computational physics. The research was about defect physics in semiconductors and modeling positron annihilation characteristics. At University of Helsinki I have worked from 2003 on first with computational models on liquids and molecular systems to explain and predict advanced X-ray experiments. In the period 2006-2011 I was part of a Center of Excellence of Academy of Finland "Computational molecular science". During the period of 2012-2016 my research has oriented back towards modern solid state systems, regarding their atomistic and electronic structure, excitations and X-ray properties.

I have supervised and instructed undergraduate and graduate students and post-docs in various projects and managed two own Academy of Finland research projects. I have broad research experience on various materials science topics and long experience in lecturing. I was granted the title of docent in physics in 2007.

For more info on research at University of Helsinki, see below and visit my previous research group's page.

For info on current research on materials of electrocatalysis, please visit my Aalto University Research group page.

For general info, take a look at my LinkedIn page.


| RESEARCH INTERESTS AT UNIV. HELSINKI (see more on LinkedIn or in the HELIXS pages)

  • Structure and properties of emerging photovoltaic and thin-film materials: perovskites and dye-sensitized cells, CIGS absorbers (intermediate band materials), layered systems
  • Structural, dynamical and spectroscopic properties of molecular and solid state systems by simulations
  • Materials research combining synchrotron x-rays (mainly ESRF; SPring-8, APS) and simulations.

     A Publications (Publication list, Web of Science)
     B Presentations (link)
     C Popularization of research
       - Scoop.it! Curating physics topics and news
       - Archimedes 1/2012, s. 14: Molekyylitason rakennetutkimusta röntgenmenetelmin, M. Hakala (1/2012)
       - Striving for the best possible accuracy in models, M. Hakala and J. Lehtola, interview, CSC News (1/2011)
       - Kohti mahdollisimman tarkkoja malleja, M. Hakala and J. Lehtola, haastattelu, CSC News (1/2011)
       - Nestemäisten lineaaristen alkoholien rakenneanalyysi, M. Hakala and J. Lehtola, CSC ajankohtaista (17.05.2010)
       - Uutta tietoa veden lämpöominaisuuksista röntgensironnalla, M. Hakala and K. Nygård, CSC News (1/2008) and STT Press release (2007)
       - Synkrotronisäteily paljastaa aineen rakenteen, K. Hämäläinen and M. Hakala, Radio inteview in Finnish, YLE-radiaattori (2006)
    What is materials research using synchrotron x-rays? See ESRF in brief (YouTube).

  • Development of DFT methods for modeling inelastic x-ray scattering (relevant codes: StoBe-deMon, ERKALE, VASP, CP2K)
  • Prediction of new molecular species and crystalline materials by DFT calculations 2006-2011 (CMS CoE of Acad.Finland)
  • Simulations for secondary electron emission from surfaces 2001-2002 (CEA)
  • Electronic and structural properties of atomic-scale defects in solids 1995-2001 (HUT)
  • Computational modeling for positron spectroscopy 1995-2001 (HUT)


Pedagogical activities
  • Yliopistopedagogiikka 4 / University Pedagogy 4, 5 ECTS cr (2015), Oppimisen arviointi ja palautteen antaminen
  • Problem-based learning, 2-3 ECTS cr (2015)
  • Yliopistopedagogiikka 1 & 2 / University Pedagogy 1 & 2, 10 ECTS cr (2011)
  • Curated pedagogy topic in Scoop.it!


Other teaching and lectures


  • Post-doc level: supervision of 2 projects (2012-16, 2013-16)
  • PhD level: supervision of 3 theses (Finished: 2014, 2013, 2016)
  • MSc level: supervision of 5 theses: 2006 (as co-supervisor), 2008, 2009, 2012, 2015
  • BSc level: supervision and instructing theses
  • Supervision of summer students (typically 1/year), course assignments
  • HOPS instructor for BSc level, starting year 2012
  • Tutoring MSc level students in the Materials and Nanophysics specialization line
  • See also: theses instructed & supervised


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  • CMS, Centre of Excellence in Computational Molecular Science (Academy of Finland) 2006-2011
  • FSRUO, Finnish Synchrotron Radiation Users' Organization
  • MoMoNano, Modeling Molecules and Nanosystems, Master's programme in computational molecular science, 120 ECTS cr
  • NGSMP, National Graduate School in Materials Physics
  • ETSF, European Theoretical Spectroscopy Facility
  • ESRF and SPring8 synchrotron radiation facilities. Beamlines: ID15, ID16, BL08W
  • European XFEL in Hamburg. Upcoming free electron laser research facility in the x-ray regime.
  • The Finnish Physical Society
  • LASTU, The Computational Science Research Programme of Academy of Finland
  • Psi-k Network

|| Other useful links


This list is not updated any more.


Experimental and computational study of crystalline formic acid composed of the higher-energy conformer
by Hakala, Marushkevich, Khriachtchev, Hämäläinen and Räsänen, J. Chem. Phys. 134, 054506 (2011)

Amorphous defect clusters of pure Si and type inversion in Si detectors
by Holmström, Nordlund and Hakala, Phys. Rev. B 82, 104111 (2010)

Comparison of chain versus sheet crystal structures for the cyanides MCN (M=Cu-Au) and dicarbides MC2 (M=Be-Ba,Zn-Hg
by Zaleski-Ejgierd, Hakala and Pyyykkö, Phys. Rev. B 76, 094104 (2007)


Microscopic structure of water at elevated pressures and temperatures, Proceedings of the National Academy of Sciences of the United States of America (2013)

Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities, S. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, accepted for publication in Journal of Chemical Physics (2013)

Completeness-optimized basis sets: Application to ground-state electron momentum densities, J. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, J. Chem. Phys. 137, 104105 (2012)

  • ERKALE (erkale.googlecode.com) A Flexible Program Package for X-ray Properties of Atoms and Molecules

  • J. Lehtola et al., ERKALE - A Flexible Program Package for X-ray Properties of Atoms and Molecules, J. Comp. Chem., DOI: 10.1002/jcc.22987.

    Measurement of two solvation regimes in water-ethanol mixtures using x-ray Compton scattering
    by Juurinen, Nakahara, Ando, Nishiumi, Seta, Yoshida, Morinaga, Itou, Ninomiya, Salonen, Nordlund, Hämäläinen and Hakala,
    Phys. Rev. Lett. 107, 197401 (2011)

    Reexamining the Lyman-Birge-Hopfield band of N2
    by Bradley, Sakko, Seidler, Rubio, Hakala, Hämäläinen, Cooper, Hitchcock, Schlimmer and Nagle,
    Phys. Rev. A 84, 022510 (2011)

    Inelastic X-ray scattering and vibrational effects at the K-edges of gaseous N2, N2O, and CO2
    by Sakko, Galambosi, Inkinen, Pylkkänen, Hakala, Huotari and Hämäläinen,
    Phys. Chem. Chem. Phys. 13, 11678 (2011)

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    Calculation of isotropic Compton profiles with Gaussian basis sets
    by Lehtola, Hakala, Vaara and Hämäläinen, Phys. Chem. Chem. Phys. 13, 5630-5641 (2011)
    See also news at CSC (1/2011) (English version here)

    Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules
    by Sakko, Rubio, Hakala and Hämäläinen, J. Chem. Phys. 133, 174111 (2010)

    Universal Signature of Hydrogen Bonding in the Oxygen K-edge Spectrum of Alcohols
    by Pylkkänen, Lehtola, Hakala et al., J. Phys. Chem. B, 114 (41), pp 13076-13083 (2010)

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    ©2010 American Chemical Society

    Structure of Liquid Linear Alcohols, J. Lehtola, M. Hakala and K. Hämäläinen, J. Phys. Chem. B 114, 6426-6436 (2010)
    See also news at CSC

    Charge localization in alcohol isomers studied by Compton scattering, M. Hakala, K. Nygård, J. Vaara, M. Itou, Y. Sakurai, and K. Hämäläinen, J. Chem. Phys. 130, 034506 (2009)

    Density functional study of x-ray Raman scattering from aromatic hydrocarbons and polyfluorene,
    by A. Sakko, M. Hakala, J. A. Soininen, and K. Hämäläinen, Phys. Rev. B 76, 205115 (2007)


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    ©Royal Society of Chemistry

    Development of a ReaxFF description for gold, T. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, A. C. T. van Duin, W. A. Goddard III, and T. Jacob, Eur. Phys. J. B 66 (1), 75-79 (2008)

    Golden glue, Chemical Science, Issue 6 (2007)

    Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers, Pekka Pyykkö, Mikko O. Hakala and Patryk Zaleski-Ejgierd, Phys. Chem. Chem. Phys. 9, 3025 (2007)

    Gold as intermolecular glue: a predicted planar triaurotriazine, C3Au3N3, isomer of gold cyanide, Mikko O. Hakala and Pekka Pyykkö, Chem. Commun., 2006, 2890 - 2892


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    Temperature Dependence of the Near-Edge Spectrum of Water
    by Tuomas Pylkkänen, Arto Sakko, Mikko Hakala, Keijo Hämäläinen, Giulio Monaco, and Simo Huotari
    J. Phys. Chem. B 115, 14544 (2011)

    Nuclear Magnetic Resonance Parameters in Water Dimer by Pennanen, Lantto, Hakala and Vaara, Theoretical Chemistry Accounts (2010)

    Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice, T. Pylkkänen, V. M. Giordano, J.-C. Chervin, A. Sakko, M. Hakala, J. A. Soininen, K. Hämäläinen, G. Monaco, and S. Huotari, J. Phys. Chem. B 114, 3804-3808 (2010)

    Configurational Energetics in Ice Ih Probed by Compton Scattering, K. Nygård, M. Hakala, S. Manninen, M. Itou, Y. Sakurai, and K. Hämäläinen, Phys. Rev. Lett. 99, 197401 (2007)
    - press release (Finnish)
    - press release (Japanese)

    Isotope quantum effects in the electron momentum density of water, K. Nygard, M. Hakala, T. Pylkkanen, S. Manninen, T. Buslaps, M. Itou, A. Andrejczuk, Y. Sakurai, M. Odelius, and K. Hämäläinen, J. Chem. Phys. 126, 154508 (2007)

    Compton scattering study of water versus ice Ih: Intra- and intermolecular structure, K. Nygard, M. Hakala, S. Manninen, A. Andrejczuk, M. Itou, Y. Sakurai, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. E 74, 031503 (2006)

    Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering, M. Hakala, K. Nygard, S. Manninen, S. Huotari, T. Buslaps, A. Nilsson, L. G. M. Pettersson, and K. Hämäläinen, J. Chem. Phys. 125, 084504 (2006)

    Intra- and intermolecular effects in the Compton profile of water, M. Hakala, K. Nygard, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. B 73, 035432 (2006)

    Compton profiles for water and mixed water-neon clusters: A measure of coordination, M. Hakala, S. Huotari, K. Hämäläinen, S. Manninen, Ph. Wernet, A. Nilsson, and L. G. M. Pettersson, Phys. Rev. B 70, 125413 (2004)


    Anomalous Energetics in Tetrahydrofuran Clathrate Hydrate Revealed by X-ray Compton Scattering by Lehmkühler, Sakko, Sternemann, Hakala et al., J. Phys. Chem. Lett. (2010)

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    Univ. Helsinki, Univ. Dortmund

    Electronic structure of methane hydrate studied by Compton scattering, C. Sternemann, S. Huotari, M. Hakala, M. Paulus, M. Volmer, C. Gutt, T. Buslaps, N. Hiraoka, D. D. Klug, K. Hämäläinen, M. Tolan, and J. S. Tse, Phys. Rev. B 73, 195104 (2006)

    Ion hydration studied by x-ray Compton scattering, K. Nygard, M. Hakala, S. Manninen, K. Hämäläinen, M. Itou, A. Andrejczuk, and Y. Sakurai, Phys. Rev. B 73, 024208 (2006)


    Native defects and self-diffusion in GaSb, M. Hakala, M. J. Puska, and R. M. Nieminen, J. Appl. Phys. 91, 4988 (2002)

    First-principles calculations of interstitial boron in silicon, M. Hakala, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 61, 8155 (2000)

    Momentum distributions of electron-positron pairs annihilating at vacancy clusters in Si, M. Hakala, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 57, 7621 (1998)

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    Jump to: Contact info About News Research Teaching Researcher training Networks Publications Older work Mikko on LinkedIn