195 citations · 856 across the 41 of their papers we have counts for
3 papers · 1 filter
Field theoretic atomistics: Learning thermodynamic and variational surrogate to density functional theory
Sambit Das, Bikash Kanungo, Arghadwip Paul +1
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the elec…
invDFT: A CPU-GPU massively parallel tool to find exact exchange-correlation potentials from groundstate densities
Vishal Subramanian, Bikash Kanungo, Vikram Gavini
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-corr…
An Atomic Cluster Expansion Potential for Twisted Multilayer Graphene
Yangshuai Wang, Drake Clark, Sambit Das +5
Twisted multilayer graphene, characterized by its moiré patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machin…