cv

National Quantum Mission Postdoctoral Fellow

Indian Institute of Science, Bengaluru

Department of Computational and Data Sciences. National Quantum Mission project SPAARQ (Software Platforms and Algorithms to Accelerate Research in Quantum-HPC), a consortium led by IISc with IIIT Hyderabad, IIT Kanpur and TCS Research (2026-2029).

• Sampling-based quantum computing algorithms for strongly correlated materials, in collaboration with IBM Research

Doctoral researcher, MATRIX Lab

Indian Institute of Science, Bengaluru

Advisor: Prof. Phani Motamarri.

• Finite-element density functional theory with noncollinear magnetism and spin-orbit coupling, with forces and stresses, in the open-source DFT-FE code
• R-ChFSI, an eigensolver with convergence bounds under inexact matrix-vector products
• Mixed-precision, compressed-communication GPU framework: about 80,000 electrons on 9,600 GPUs of the Aurora supercomputer
• HEXA, a dense Hermitian eigensolver for distributed-memory GPU systems
• Fe vacancies in monolayer Fe3GeTe2, with Prof. Biplab Sanyal (Uppsala University)

Teaching Assistant

Indian Institute of Science, Bengaluru

• DS 284 Numerical Linear Algebra, Department of Computational and Data Sciences (2022 and 2025)
• DA 219o Quantum Computing Methods, IISc Knowledge and E-Learning Network (2023)

Research assistant (HiWi), Institute for Computational Physics

University of Stuttgart

Supervised by Prof. Maria Fyta. DFT structural optimization and energy calculations for NV centres in diamond slabs and their interaction with nucleobases.

Teaching Assistant, PH 107 Quantum Physics and Application

Indian Institute of Technology Bombay

Department of Physics (2015 and 2016).

Research intern, Nano and Hybrid Materials Group

École Polytechnique de Montréal

Supervised by Prof. Oussama Moutanabbir. DFT structural optimization and energy calculations on Si-Ge-Sn alloys, supporting the atom-probe observation of short-range order in metastable SiGeSn layers.

Summer research fellow, Department of Condensed Matter Physics

S. N. Bose National Centre for Basic Sciences, Kolkata

Supervised by Prof. Tanusree Saha-Dasgupta. DFT calculations of the density of states and band gap of bulk perovskite compounds, a first step towards understanding two-dimensional electron gas formation at perovskite interfaces.

M.Tech. (Research) and Ph.D.

Indian Institute of Science, Bengaluru

Computational and Data Sciences

• Thesis: Finite-element methods and exascale algorithms for fully relativistic noncollinear pseudopotential density functional theory: from mathematical formulations to efficient computational realization and magnetic materials applications (defended 4 November 2026)
• Supervised by Prof. Phani Motamarri

B.Tech

Indian Institute of Technology, Bombay

Honors in Electrical Engineering with minor in Physics

Prime Minister's Research Fellowship

Ministry of Education, Govt. of India

The Prime Minister’s Research Fellows (PMRF) Scheme has been designed for improving the quality of research in various higher educational institutions in the country.

Junior Research Fellowship

Council of Scientific and Industrial Research, India

All-India rank 55 in Physical Sciences in the national eligibility test (2020).

Gold medals, Indian National Physics Olympiad and Indian National Chemistry Olympiad

Alumnus, Harry Messel International Science School (nanoscience)

University of Sydney

All-India rank 75, Joint Entrance Examination (Advanced)

KVPY Fellowship

Department of Science and Technology, Govt. of India

Fellow from 2011 to 2013.

Residual-based Chebyshev filtered subspace iteration for Hermitian eigenvalue problems tolerant to inexact matrix-vector products

Computer Physics Communications 327, 110239

N. Kodali, K. Ramakrishnan, P. Motamarri

Towards exascale fully relativistic pseudopotential density functional theory calculations with mixed-precision computation and compressed communication using residual-based subspace iteration

SC26: International Conference for High Performance Computing, Networking, Storage, and Analysis (accepted)

N. Kodali, G. Panigrahi, N. Gupta, S. Gourishanker, K. Ramakrishnan, R. Panch, S. Das, V. Rao, P. Motamarri

Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory

Physical Review B 111, 195129

N. Kodali, P. Motamarri

Fast hardware-aware matrix-free algorithms for higher-order finite-element discretized matrix multivector products on distributed systems

Journal of Parallel and Distributed Computing 192, 104925

G. Panigrahi, N. Kodali (equal contribution), D. Panda, P. Motamarri

Short-range atomic ordering in nonequilibrium silicon-germanium-tin semiconductors

Physical Review B 95, 161402(R)

S. Mukherjee, N. Kodali, D. Isheim, S. Wirths, J. M. Hartmann, D. Buca, D. N. Seidman, O. Moutanabbir