195 citations · 418 across the 17 of their papers we have counts for
4 papers · 1 filter
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…
Fast and scalable finite-element based approach for density functional theory calculations using projector-augmented wave method
Kartick Ramakrishnan, Sambit Das, Phani Motamarri
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite…
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
Sambit Das, Phani Motamarri, Vishal Subramanian +2
We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (rea…
DFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations
Phani Motamarri, Sambit Das, Shiva Rudraraju +3
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching electrons) using Kohn-Sham den…