195 citations · 856 across the 41 of their papers we have counts for
16 papers · 1 filter
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…
Ionic forces and stress tensor in all-electron DFT calculations using enriched finite element basis
Nelson D. Rufus, Vikram Gavini
The enriched finite element basis -- wherein the finite element basis is enriched with atom-centered numerical functions -- has recently been shown to be a computationally efficien…
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…
TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations
Chih-Chuen Lin, Vikram Gavini
We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations…
Tensor-structured algorithm for reduced-order scaling large-scale Kohn-Sham density functional theory calculations
Chih-Chuen Lin, Phani Motamarri, Vikram Gavini
We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized…
Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
Nelson D. Rufus, Bikash Kanungo, Vikram Gavini
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element…
Treecode-accelerated Green Iteration for Kohn-Sham Density Functional Theory
Nathan Vaughn, Vikram Gavini, Robert Krasny
We present a real-space computational method called treecode-accelerated Green Iteration (TAGI) for all-electron Kohn-Sham Density Functional Theory. TAGI is based on a reformulati…
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…
Real-time time-dependent density functional theory using higher order finite element methods
Bikash Kanungo, Vikram Gavini
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to…
Configurational forces in electronic structure calculations using Kohn-Sham density functional theory
Phani Motamarri, Vikram Gavini
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the…
Large-scale all-electron density functional theory calculations using an enriched finite element basis
Bikash Kanungo, Vikram Gavini
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with comp…
Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations
Phani Motamarri, Vikram Gavini, Kaushik Bhattacharya +1
We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamil…
A subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
Phani Motamarri, Vikram Gavini
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method…
Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
Phani Motamarri, Michael R Nowak, Kenneth Leiter +2
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham den…
Higher-order adaptive finite-element methods for orbital-free density functional theory
Phani Motamarri, Mrinal Iyer, Jaroslaw Knap +1
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density func…