Venkat Kapil

Ph.D. from EPFL, Switzerland
Oppenheimer Research Fellow @ Department of Chemistry , University of Cambridge, UK
Sydney Harvey Junior Research Fellow @
Churchill College

I am a theoretical chemist and computational material scientist with expertise in machine learning, electronic structure, statistical mechanics and scientific programming. I am interested in predicting the phase-behaviour of bulk and confined systems using machine-learning and first-principles methods. Traditionally, these approaches require very high computational effort or are computationally prohibitive for many systems. My work therefore encompasses development of predictive yet computationally affordable techniques for crystal strcuture prediction, quantum vibrational spectra, and phase-diagram calculation. I am currently applying these techniques to compute phase-diagrams of nanoconfined water in close collaboration with Angelos Michaelides 's group.

See projects for more details!


Nov 8, 2019 Venkat Kapil is awarded the Early Postdoc Mobility Fellowship by the Swiss National Science Foundation. He will spend 18 months in the University of Cambridge as a Visiting Research Fellow and work in close collaboration with Angelos Michaelodes.

selected publications

  1. Quantum dynamics using path integral coarse-graining
    Félix Musil, Iryna Zaporozhets, Frank Noé, and 2 more authors
    Aug 2022
  2. The first-principles phase diagram of monolayer nanoconfined water
    Venkat Kapil, Christoph Schran, Andrea Zen, and 3 more authors
    Jul 2022
  3. i-PI 2.0: A universal force engine for advanced molecular simulations
    Venkat Kapil, Mariana Rossi, Ondrej Marsalek, and 24 more authors
    Computer Physics Communications Mar 2019
  4. A complete description of thermodynamic stabilities of molecular crystals
    Venkat Kapil, and Edgar A. Engel
    Proceedings of the National Academy of Sciences Feb 2022
  5. Assessment of Approximate Methods for Anharmonic Free Energies
    Venkat Kapil, Edgar Engel, Mariana Rossi, and 1 more author
    Journal of Chemical Theory and Computation Nov 2019
  6. Barely porous organic cages for hydrogen isotope separation
    Ming Liu, Linda Zhang, Marc A. Little, and 13 more authors
    Science Nov 2019