I am a computational materials scientist and Prime Minister's Research Fellow (PMRF) at the Materials Research Centre, Indian Institute of Science (IISc), Bangalore. My research focuses on leveraging first-principles calculations, high-throughput screening, and machine learning to investigate, design, and optimize point defects in wide-bandgap solids for quantum technology applications.

💡 "In the lattice of knowledge, every defect is a doorway to discovery."

I thrive on continuous learning and intellectual curiosity. I love to:

• Tinker with Code & Concepts: I enjoy breaking down complex systems, writing software, and constantly refining my understanding, thoughts, and knowledge bases.
• Teach & Share Knowledge: I have a deep passion for teaching and value open, rigorous discussion. I am always up for a conversation centered around science, engineering, and philosophy.

I am always keen to collaborate on:

• Quantum Defect Modeling: Ab initio calculations to explore the properties of quantum defects.
• Scientific Software Systems: Developing modular Python packages to streamline research workflows.
• Machine Learning & Quantum Computing: Exploring data-driven methodologies and quantum information algorithms for materials design.

• Languages: Python, MATLAB/Octave, C/C++, Fortran, Bash, JavaScript
• Scientific Libraries & ML: NumPy, Pandas, PyMatgen, ASE, Scikit-Learn, PyTorch, Keras, TensorFlow
• Quantum Computing: Qiskit, PennyLane, QuTiP

• Ab Initio Platforms: VASP, Quantum Espresso, ORCA, OpenMX, COMSOL Multiphysics
• Effective Hamiltonian & Spin Dynamics: TB2J, Vampire, ESpinS, Jx.jl
• Analysis & Visualization: VESTA, XCrysden, Avogadro, ChimeraX, Matplotlib, Plotly, PyVista

• Systems & Environment: Linux Administration, Git/GitHub, Docker, AiiDA, PBS Job Scheduler
• HPC Stack Compilations: Intel Toolchains, OpenMP/MPI architectures

• defectpl - Core Developer. An integrated Python package designed to compute and visualize the optical properties and electronic-vibrational coupling profiles of point defects in insulators and semiconductors.
• cluster_pulse - A high-throughput monitoring framework to track job allocations, queue statuses, and node states across multiple remote cluster systems seamlessly via mobile platforms.
• structure2symmetry - A lightweight command-line utility built to parse, evaluate, and extract crystallographic symmetry parameters and spacegroup tolerances from any atomic structure file supported by ASE.
• passivate_nanostructure - Algorithmic Python routines optimized for automatic dangling bond passivation and geometric termination of nanostructures and cluster models.
• fe2o3-pva - Data pipelines and codebase supporting our published work on evaluating magnetic force metrics and deformation traits in moisture-sensitive nanoparticle-based soft actuators.
• COMSOL_thermoelectrics - Numerical scripts supporting our published work to model, calculate, and plot finite-element transport parameters for topologically engineered thermoelectric interfaces.
• quantum_coin_game - An interactive algorithm notebook leveraging multi-qubit gates to demonstrate state superposition and standard quantum computational paradoxes.

• Poster Commendation Award | Psi-k 2025 Conference (EPFL, Lausanne, Switzerland)
• Prime Minister's Research Fellowship (PMRF) | Ministry of Education, Government of India (2022)
• Quantum Excellence Award | Qiskit Global Summer School, IBM (2022)
• Certificate of Excellence | Accelerated Computing with CUDA, C-DAC Pune (2022)

• Personal Website: shibumeher.netlify.app
• Technical Blog: shibu778.github.io
• Email: shibumeher@iisc.ac.in
• LinkedIn: shibu-meher-505947150
• X / Twitter: @shibumeher2
• Kaggle: shibumeher