6 papers
Large-scale pseudopotential density functional theory calculations using orthogonalized enriched finite element basis
Avirup Sircar, Bikash Kanungo, Sambit Das +1
We present an efficient and scalable computational framework for pseudopotential Kohn-Sham density functional theory (KS-DFT) calculations using an enriched finite element (EFE) ba…
Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
Nikhil Kodali, Gourab Panigrahi, Nishant Gupta +6
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustra…
Intrinsic ductility enhancement in Mg alloys elucidated via large-scale ab-initio calculations
Sambit Das, Vikram Gavini
Magnesium is the lightest structural alloy, yet its practical use is limited by its low ductility. Recent studies suggest ductility enhancement in dilute Mg alloys may stem from fa…
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…
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. Machi…
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…