Manas Sharma
Indian Institute of Science Bangalore, Friedrich Schiller University Jena, University of Delhi
0000-0002-5346-6280
About
My passion lies in developing codes and methods for modeling various phenonmena and processes in materials science such as light-matter interactions, adsorbate-substrate interactions, and thin film deposition. During my Ph.D., I focused on improving and accelerating quantum embedding techniques for molecular and periodic systems. I implemented density functional theory (DFT)-based embedding methods and coupled them with real-time time-dependent DFT (RT-TDDFT) and wavefunction theory (WFT) methods. Notably, I calculated excitation energies of solvated molecules and adsorption energies of molecule-periodic systems using WFT-in-DFT, achieving high accuracy at a fraction of the computational cost. My work also extended to molecule-in-periodic embedding and high harmonic generation via RT-TDDFT.
In my postdoctoral research, I have diversified into machine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based potentials, to study chemical vapor deposition (CVD) of thin films on substrates. To explore deposition processes at the atomic scale, I use DFT calculations and nudged elastic band (NEB) methods to study reaction pathways and energy barriers, as well as ab initio molecular dynamics (AIMD) to study dynamic evolution. Using the data from these simulations, I develop MLIPs trained on high-fidelity data and also leverage foundation models to extend their applicability.
Beyond simulations, I have a keen interest in developing computational tools for researchers. I have built a performant neural network library from scratch, optimized for parallelization and GPU acceleration. Additionally, I have experience creating GUIs for materials modeling, visualization, and input file generation.
Outside research, I enjoy creating YouTube tutorials, web and Android apps, and computer software/libraries to make computational materials science more accessible to researchers and students.
Employment
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Indian Institute of Science Bangalore Postdoctoral Researcher2024 - Present
Education
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Friedrich Schiller University Jena PhD (summa cum laude)2019 - 2024
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University of Delhi Master of Science (Physics)2016 - 2018
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University of Delhi Bachelor of Science (Honors) in Physics2013 - 2016
Projects & Funding
Projects & funding information is unavailable.
Publications (11)
- PyFock: A Just-In-Time Compiled Gaussian Basis DFT Python Code for CPU and GPU Architectures Save
- Direct Nanoscale Mapping of Band Alignment in Single-Layer Semiconducting Lateral Heterojunctions Save
- Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications Save
- Optical Gaps of Ionic Materials from GW/BSE-in-DFT and CC2-in-DFT Save
- TURBOMOLE: Today and Tomorrow Save
- Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors Save
- Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions Save
- Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method Save
- CrysX: Crystallographic tools for the Android platform Save
- DFT+U study of small ZnO nanoclusters Save