Kartick Ramakrishnan   (Joined Oct 2020, PMRF Fellow) -- Thesis submitted

Education: B.Tech, Mechanical Engineering,  NIT Trichy, 2016

Research Interests: Development of computational and data-driven methods for ab initio material modelling at larger length and time-scales, Finite-element methods and HPC-centric algorithms for PAW (projector-augmented wave) formalism in DFT,  Applications to energy-storage materials, Lead developer of Gordon Bell Prize-winning DFT-FE open-source code.

Read more about Kartick's work in his webpage

Nikhil Kodali   (Joined Aug 2021, PMRF Fellow, Previously CSIR Fellow)

Education: B.Tech, Electrical Engineering,  IIT Bombay, 2017

Research Interests:   Novel finite-element based computational methods for large-scale quantum modelling of materials incorporating magnetism and spin-orbit coupling,   Applications to ab initio modeling of device materials,  Mixed precision eigensolvers, Large-scale scientific computing, Quantum Computing based algorithms, Lead developer of Gordon Bell Prize winning DFT-FE open-source code.

Read more about Nikhil's work in his webpage

Gourab Panigrahi   (Joined Aug 2021, PMRF Fellow)

Education: B.S & M.S, Physics,  IISc Bangalore, 2019

Research Interests: Hardware-aware matrix-free algorithms for accelerating iterative eigenvalue solvers and linear solvers on heterogenous architectures, Applications to solvers employed in quantum modeling of materials,  High-performance computing, Low-level CUDA kernel programming on modern GPU architectures, Contributor to Gordon Bell Prize winning DFT-FE open-source code.

Read more about Gourab's work in his webpage

Srinibas Nandi   (Joined Aug 2023)

Education: B.Tech , Chemical Engineering, IIT Delhi, 2021;  M.Tech, Chemical Engineering,  IISc Bangalore, 2023

Research Interests: Fast and scalable computational methods for meta-GGA DFT functionals, Preconditioned mixing schemes for non-linear eigenvalue problems arising in quantum modelling of materials, Time propagator type methods for accelerating real-space DFT problems on classical computers and quantum computers.

Contributor to Gordon Bell Prize winning DFT-FE open-source code

Read more about Srinibas's work in his webpage

Nishant Gupta   (Joined Jan 2025)

Education: B.Tech , Chemical Engineering, NIT Hamirpur, 2020;  M.Tech, Chemical Engineering,  IISc Bangalore, 2022

Research Interests: HPC and AI accelerated methods for ab initio calculations, Computational methods for accelerating DFT calculations using implicit solvation models. Contributor to Gordon Bell Prize winning DFT-FE open-source code

Atharva Hingane   (Joined Jan 2026)

Education: B.S & MS, Physics, IISER Mohali, 2024;  

Research Interests: Real-space computational methods for ab initio modelling of magnetic materials using DFT-FE, TD-DFT, Quantum computing 

Raj Maddipati   (Joined Oct 2020 with Prof. Konduri Aditya)

Education: MTech, Aerospace Engineering, IIT Kanpur, 2020

Research Interests: Multiscale modeling, Reactive molecular dynamics, combustion physics

Sai Anirudh Guttapalli   (Joined Aug 2025)

Education: BTech, Materials Engineering, IIT Bhubaneswar, 2025

Research Interests:  Real-space finite-element computational methods for non-local vDW DFT functionals, Ab-initio modeling of functional materials.

Harshit Rawat (Joined Aug 2024)

Education: BS Mathematics and Physics, IIT Kanpur, 2023

Dissertation Project Topic: Novel fine-tuning and distillation strategies with graph neural networks for accelerated materials discovery

Naman Pesricha (Joined Aug 2024)

Education: B.Tech Mechanical Engineering, IIT Roorkee, 2023

Dissertation Project Topic: Parallel Algorithms for Tensor Decompositions 

Webpage: https://pesricha.github.io/

Mehul Darak 

Education: BS+MS, Materials Science, IISc Bangalore (ongoing)

Interests:  Battery interface modeling using ML workflows with DFT-FE,  ASE interface to DFT-FE