Background and activities

Computational Physics: DFT and atomistic simulations of materials, nanoparticles, molecules, and interfaces


  • Coordinator of the NTNU Digital Transformation project "Rational Alloy Design - AllDesign"
  • Coordinator of the H2020-NMP project "CritCat" ( on computational development of new catalyst materials
  • Work package leader of the KPN project "SumAl" on solute clustering in aluminum alloys (Research Council of Norway)

My group performs massively-parallel simulations of materials and biomolecules at the atomistic scale using electronic structure calculations (DFT), classical molecular mechanics (MM) and Monte Carlo (MC) methods. Most recently, we have started work with machine learning concepts to enable rational design of materials which can provide an alternative theory-based approach for experimental trial-and-error methods. The general objective of our research is to study the detailed atomic structure of a system and its function. The problems involve current technological applications in the fields of materials science, chemistry,  and biochemistry. Characteristic for our application-oriented projects is the strong collaboration with experimental colleagues.

The main research topics are:

  • Amorphous semiconductor materials in nonvolatile memory applications, especially chalcogenide alloys (DVD-RAM, DVD-RW, Blu-ray Disc, Phase-change RAM, Conductive-bridging RAM)
  • Glasses in general: Novel oxide-based materials, chalcogens, pnictides, etc.
  • Noble metal nanoparticles (Au, Ag, Pt, Pd) with various coatings and environments (surface, solution and biological environment)
  • H2020-NMP project CritCat: Size-selected metal clusters as replacements of the Platinum Group Metals in heterogeneous and electrocatalysis (hydrogen energy, CO2 chemistry)
  • Intermetallic alloys based on aluminum; clustering, precipitate formation and hardening effects

Lectures, autumn 2019: Classical Mechanics (TFY4345)


Publication highlights

E. J.  Frankberg, J. Kalikka, F. García Ferré, L. Joly-Pottuz, T. Salminen, J. Hintikka, M. Hokka, S. Koneti,  Th. Douillard, B. Le Saint, P. Kreiml, M. J. Cordill, Th. Epicier, D. Stauffer, L. Roiban, J. Akola, F. Di Fonzo, E. Levänen, and K. Masenelli-Varlot, Highly ductile amorphous oxide at room temperature and high strain rate, Science 366, 864 (2019) | doi: 10.1126/science.aav1254

F. Lolicato, L. Joly, H. Martinez-Seara, G. Fragneto, E. Scoppola, F. Baldelli Bombelli, I. Vattulainen, J. Akola, and M. Maccarini, The Role of Temperature and Lipid Charge on Intake/ Uptake of Cationic Gold Nanoparticles into Lipid Bilayers, Small 15, 1805046 (2019). | doi: 10.1002/smll.201805046

D. Chevrier, L. Raich, C. Rovira, A. Das, Z. Luo, Q. Yao, A. Chatt, J. Xie, R. Jin, J. Akola, and P. Zhang, Significant ligand effects in small gold-thiolate nanoclusters, J. Am. Chem. Soc. 140, 15430 (2018). | doi: 10.1021/jacs.8b09440

J. Akola and R.O. Jones, Speeding up crystallization, Science 358, 1386 (2017) | doi:10.1126/science.aaq0476

V. Rojas-Cervellera, L. Raich, J. Akola, and C. Rovira, The molecular mechanism of the ligand-exchange reaction of an antibody against a glutathione-coated gold cluster, Nanoscale 9, 3121 (2017) | doi:10.1039/C6NR08498B

S. Paavilainen, M. Ropo, J. Nieminen, J. Akola, and E. Räsänen, Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene, Nano Letters 16, 3519 (2016) | doi:10.1021/acs.nanolett.6b00397

S. Kohara, J. Akola, L. Patrikeev, M. Ropo, K. Ohara, M. Itou, A. Fujiwara, J. Yahiro, J.T. Okada, T. Ishikawa, A. Mizuno, A. Masuno, Y. Watanabe, and T. Usuki, Atomic and electronic structures of an extremely fragile liquid, Nature Communications 5, 5892 (2014) | doi:10.1038/ncomms6892

J. Kalikka, J. Akola, and R.O. Jones, Simulation of crystallization in Ge2Sb2Te5: A memory effect in the canonical phase-change material, Phys. Rev. B 90, 184109 (2014) | doi:10.1103/PhysRevB.90.184109

J. Akola, S. Kohara, K. Ohara, A. Fujiwara, Y. Watanabe, A. Masuno, T. Usuki, T. Kubo, A. Nakahira, K. Nitta, T. Uruga, J. K. R. Weber, and C. J. Benmore, Network Topology and Formation of Solvated Electrons in Binary CaO-Al2O3 Composition Glasses, Proc. Natl. Acad. Sci. U.S.A. 110, 10129 (2013) | doi:10.1073/pnas.1300908110

S. Kohara, J. Akola, H. Morita, K. Suzuya, J. K. R. Weber, M. C. Wilding, and C. J. Benmore, Relationship between topological order and glass forming ability in densely packed enstatite and forsterite composition glasses, Proc. Natl. Acad. Sci. U.S.A. 108, 14780 (2011) | doi:10.1073/pnas.1104692108

T. Matsunaga, J. Akola, S. Kohara, T. Honma, K. Kobayashi, E. Ikenaga, R.O. Jones, N. Yamada, M. Takata, and R. Kojima, From local structure to nanosecond recrystallization dynamics in AgInSbTe phase-change materials, Nature Materials 10, 129 (2011) | doi:10.1038/nmat2931

Scientific, academic and artistic work

A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database

Journal publications