Krista Steenbergen

Dr Krista Steenbergen profile picture

Lecturer - Physics

Research Interests

My research interests bridge physics and physical chemistry within the realm of materials modelling. I have a particular interest in materials with application to renewable energy, battery or sensing technologies. Although I typically focus on nanoscale materials (e.g., small metallic clusters, quantum dots, carbon nanotubes), I also have a strong interest in surfaces and 2D materials.

My modelling expertise spans a variety of code bases and many levels of theory: first-principles (DFT), the highest-level ab initio methods (wavefunction-based post-Hartree Fock), and classical (force field) simulations. I have extensive C/C++ and python experience, and an easy familiarity with Fortan 90, IDL, and Matlab.

My current research focus includes:

  • computational material science
  • 2D materials
  • nanoscale materials for energy and catalytic applications
  • thermodynamic properties of materials


Associate Investigator, The MacDiarmid Institute for Advanced Materials and Nanotechnology

Prof. Nicola Gaston’s group, University of Auckland

Recent Publications

K.G. Steenbergen, N. Gaston. A Two-Dimensional Liquid Structure Explains the Elevated Melting Temperatures of Gallium Nanoclusters, Nano Lett. 16, 21–26 (2016).

K.G. Steenbergen, N. Gaston. Quantum Size Effects in the Size–Temperature Phase Diagram of Gallium: Structural Characterization of Shape-Shifting Clusters, Chem. Eur. J. 21, 2862–2869 (2015).

K.G. Steenbergen, N. Gaston. "Geometrically induced melting variation in gallium clusters from first-principles", Phys. Rev. B 88, 161402(R) (2013).

K.G. Steenbergen, J.-M. Mewes, L. F. Pasˇeka, H. W. Ga ̈ggeler, G. Kresse, E. Pahl, P. Schwerdtferger. The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory, Phys. Chem. Chem. Phys. 19, 32286–32295 (2017).

K.G. Steenbergen, E. Pahl, P. Schwerdtferger. Accurate, Large-scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K, J. Phys. Chem. Lett. 8, 1407–1412 (2017).

K.G. Steenbergen, J.L. Kern, Z. Wang, W.H. Thompson, B.B. Laird. Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-expanded Methanol in Mesoporous Silica, J. Phys. Chem. C 120, 5010–5019 (2016).

Please see my profiles on Scopus, ORCID, Researcher-ID, or Google Scholar for up-to-date lists of my publications.

In the News

2017: feature (The Research Council of Norway newsite): “Dette grunnstoffet eksisterer ikke pa ̊ jorda”

2017: Norwegian Academy of Science and Letters, Centre for Advanced Study feature: “Researching Something That Does Not Exist”

2017: NeSI feature: “Next level HPC: NeSI user wins access to one of the world’s top supercomputers”

2017: Massey University feature: “Massey scientist wins time on leading super computer”

2015: NeSI case study feature. “Quasi-2d Gallium Nanomaterials”

2013: NeSI case study feature. “Nothing but 100 percent positive experiences from start to finish”