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Research History

2003–present　Building a simulation platform for electrochemical interfaces

ISSP, University of Tokyo → AIST → Center for Computational Sciences, University of Tsukuba

I developed the effective screening medium (ESM) method for charged surfaces and interfaces with a plane-wave basis (2006), and extended it to first-principles molecular dynamics of the Pt/water interface under bias (2008), molecular dynamics at a constant electrode potential (2012), the ESM-RISM method that describes the solution with the reference interaction site model (2017), and the evaluation of electrode potentials (2018). The methods are implemented and distributed in Quantum ESPRESSO and applied to electrochemical interfaces in batteries, capacitors, catalysis, and corrosion.

  • S. Hagiwara and M. Otani, "An Efficient Implementation of the ESM-RISM Method for Simulating Electrode/Electrolyte Interfaces," J. Chem. Theory Comput. 22, 3633 (2026). doi
  • S. Hagiwara, S. Nishihara, F. Kuroda, and M. Otani, "Development of a dielectrically consistent reference interaction site model combined with the density functional theory for electrochemical interface simulations," Phys. Rev. Materials 6, 093802 (2022). doi
  • J. Haruyama, T. Ikeshoji, and M. Otani, "Electrode potential from density functional theory calculations combined with implicit solvation theory," Phys. Rev. Materials 2, 095801 (2018). doi
  • S. Nishihara and M. Otani, "Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory," Phys. Rev. B 96, 115429 (2017). doi
  • N. Bonnet, T. Morishita, O. Sugino, and M. Otani, "First-Principles Molecular Dynamics at a Constant Electrode Potential," Phys. Rev. Lett. 109, 266101 (2012). doi
  • M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji, "Structure of the water/platinum interface — a first principles simulation under bias potential," Phys. Chem. Chem. Phys. 10, 3609 (2008). doi
  • M. Otani and O. Sugino, "First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach," Phys. Rev. B 73, 115407 (2006). doi

2001–2003　Silicon dioxide and nanocarbons

Institute of Physics, University of Tsukuba

I studied the diffusion mechanisms of boron impurities in silicon dioxide (SiO2), and the stability and electronic structure of peapods, carbon nanotubes encapsulating fullerenes.

  • M. Otani, S. Okada, and A. Oshiyama, "Energetics and electronic structures of one-dimensional fullerene chains encapsulated in zigzag nanotubes," Phys. Rev. B 68, 125424 (2003). doi
  • M. Otani, K. Shiraishi, and A. Oshiyama, "Mechanisms of Diffusion of Boron Impurities in SiO2," Phys. Rev. Lett. 90, 075901 (2003). doi

1995–2001　High-pressure physics

Graduate School of Engineering Science, Osaka University / JSPS Research Fellow

Using first-principles band-structure calculations, I studied the electronic structure and structural phase transitions of materials under high pressure: the pressure-induced insulator–metal transition of solid oxygen, and the structural transitions and superconductivity of selenium and vanadium.

  • N. Suzuki and M. Otani, "Theoretical study on the lattice dynamics and electron phonon interaction of vanadium under high pressures," J. Phys.: Condens. Matter 14, 10869 (2002). doi
  • M. Otani and N. Suzuki, "Structural and superconducting transition in selenium at high pressure," Phys. Rev. B 63, 104516 (2001). doi
  • M. Otani, K. Yamaguchi, H. Miyagi, and N. Suzuki, "The pressure-induced insulator-metal transition of solid oxygen: band-structure calculations," J. Phys.: Condens. Matter 10, 11603 (1998). doi