Isuru Ariyarathna

Isuru Ariyarathna

Senior Research Engineer


Isuru Joined the group in June 2021 as a postdoctoral associate. He completed his PhD at Auburn University with Prof. Evangelos Miliordos. His PhD focused on high-level ab initio calculations of molecules to understand their chemical and physical properties. In the Kulik group, he carried out multireference wavefunction theory studies and machine learning as part of the CESMIX PSAAP-3 center.

  • electronic structure theory
  • chemical bonding
  • computational chemistry
  • PhD in Theoretical Chemistry, 2021

    Auburn University

  • BS in Chemistry, 2014

    University of Peredeniya, Sri Lanka


  1. Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO (2023)
  2. Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands (2022)
  3. Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations (2022)