1 citations · 1 across the 6 of their papers we have counts for
4 papers · 1 filter
Accelerating finite-element-based projector augmented-wave DFT calculations with scalable GPU-centric computational methods
Kartick Ramakrishnan, Phani Motamarri
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and tw…
Residual-based Chebyshev filtered subspace iteration for sparse Hermitian eigenvalue problems tolerant to inexact matrix-vector products
Nikhil Kodali, Kartick Ramakrishnan, Phani Motamarri
Chebyshev Filtered Subspace Iteration (ChFSI) is widely used for computing a small subset of extremal eigenpairs from large matrices, particularly when the eigenpairs must be compu…
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…
Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations
Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee +3
We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theo…