Hey friends, this is Paritosh Maity. Welcome to my website I'm a physics graduate currently pursuing my Ph.D. at IIT Kharagpur.
Research Portfolio: Currently I am planning to do research on Computational Condensed Matter Physics. Density Functional Theory (DFT) is one of the key topics of my research.
Introduction:
Density Functional Theory (DFT) serves as a pivotal framework within computational quantum mechanics, enabling the investigation and prediction of electronic structure properties of materials with remarkable accuracy and efficiency. My research endeavors within this field revolve around advancing the understanding and application of DFT across various scientific domains.
Research Objectives:
1. Development of Novel Functionals: Innovating and refining exchange-correlation functionals to enhance accuracy in predicting electronic and structural properties of diverse materials.
2. Application in Material Science: Utilizing DFT to explore the behavior of materials under different conditions, facilitating the discovery of novel materials with tailored properties for specific applications.
3. Catalysis Studies: Investigating the catalytic mechanisms of various materials and compounds through DFT simulations, aiming to design efficient catalysts for energy conversion and chemical synthesis.
4. Biomolecular Simulations: Applying DFT to study biological systems, elucidating molecular interactions, and their electronic properties, thereby contributing to drug design and understanding biochemical processes.
Research Contributions:
1. Functional Development: Contributed to the design and implementation of new hybrid functionals combining the accuracy of traditional functionals with machine learning techniques to improve predictions for complex systems.
2. Material Characterization: Conducted extensive simulations to characterize the electronic properties of emerging 2D materials, investigating their potential applications in electronics and optoelectronics.
3. Catalysis Insights: Explored the reaction mechanisms of catalysts for hydrogen production and CO2 reduction, providing insights into the design of more efficient and sustainable energy conversion systems.
4. Biomolecular Studies: Investigated the electronic structure of biomolecules, such as enzymes and proteins, uncovering their reactivity and aiding in the development of targeted pharmaceutical compounds.
Methodologies & Techniques:
- Ab Initio Simulations: Employed quantum mechanical principles for accurate electronic structure predictions without empirical parameters.
- Software Proficiency: Mastery of leading DFT software packages (e.g., VASP, Quantum ESPRESSO) for simulations and analysis.
- Machine Learning Integration: Integrating machine learning techniques to improve the efficiency and accuracy of DFT calculations.
- Collaborative Research: Engaged in interdisciplinary collaborations, applying DFT methodologies to address challenges in chemistry, physics, materials science, and biology.
Future Directions:
- Multi-scale Modeling: Pursuing multi-scale modeling approaches that combine DFT with classical molecular dynamics to simulate complex systems.
- Functional Tuning: Investigating the role of environmental factors on material properties and developing environment-specific functionals for more accurate predictions.
- Biological Applications: Further exploring the applications of DFT in understanding biological systems and drug-target interactions.
Conclusion:
My research portfolio in Density Functional Theory encompasses both fundamental advancements in theory and practical applications across diverse scientific disciplines. By continuously exploring and innovating within this field, I aim to contribute significantly to materials design, catalysis, and the understanding of complex molecular systems.