6 papers · 1 filter
Accelerating finite-element-based projector augmented-wave density functional theory 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…
Matrix-free algorithms for fast ab initio calculations on distributed CPU architectures using finite-element discretization
Gourab Panigrahi, Phani Motamarri
Finite-element (FE) discretisations have emerged as a powerful real-space alternative to large-scale Kohn-Sham density functional theory (DFT) calculations, offering systematic con…
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…
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…
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…