Dr Venkat Kapil

I am a theoretical chemist and computational material scientist with expertise in predicting the first-principles-level behaviour of complex bulk and nanoconfined systems. I develop accurate and efficient approaches integrating classical and path-integral statistical methods, machine learning potential, and correlated electronic structure. Traditionally, these approaches require high computational effort or are computationally prohibitive for many systems. My work, therefore, develops predictive yet computationally affordable techniques for crystal structure 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. I am also a developer of the scientific i-PI code that combines forcefield and first-principles software, path-integral simulations, enhanced sampling and other generic algorithms that govern nuclear motion. 

Please check out my website for more details on my research.