195 citations · 610 across the 20 of their papers we have counts for
20 papers
Prototype-Guided Latent Alignment for Data-Efficient Fine-Tuning of Molecular Foundation Models
Rushikesh Pawar, Harshit Rawat, Ayush Kumar +1
Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density fun…
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
Materials exhibiting noncollinear magnetism or strong spin-orbit-coupling underpin many spintronic and topological applications, but their simulations require complex two-component…
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…
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…
Real-space methods for ab initio modelling of surfaces and interfaces under external potential bias
Kartick Ramakrishnan, Gopalakrishnan Sai Gautam, Phani Motamarri
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that…
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…
Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
Nikhil Kodali, Phani Motamarri
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and s…
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…
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures
Sameer Khadatkar, Phani Motamarri
Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for smallest eigen…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Fast hardware-aware matrix-free algorithm for higher-order finite-element discretized matrix multivector products on distributed systems
Gourab Panigrahi, Nikhil Kodali, Debashis Panda +1
Recent hardware-aware matrix-free algorithms for higher-order finite-element (FE) discretized matrix-vector multiplications reduce floating point operations and data access costs c…
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…
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…
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…
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…
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…