cdft

A comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.

Rust-native quantum chemistry engine: RHF/UHF/ROHF, Kohn-Sham DFT via libxc, RI-MP2, RPA/GW, and constrained DFT, with analytical gradients and pyo3 Python bindings. Wraps libint2 for electron integrals.

Combination of single-chain simulation with density functional theory

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

Code behind "Machine Learning-Based Prediction of Phase Equilibria and Interfacial Properties of Multicomponent CO2 Mixtures with Impurities" (Ind. Eng. Chem. Res. 2026): PCP-SAFT + cDFT workflows, kij fitting, and ML surrogates (TabPFN, GP, symbolic regression, active learning).

A Site Density Functional Theory for Water

It illustrates applications of a nonmean-field density functional theory to two types of ultrasmall liquid droplets: one is stabilized in a container of finite size and the other is unstable as appeared during vapor—liquid nucleation

CDFD Part I: Fundamental Physics - Constraint-Driven Field Theory and Flux Dynamics