Hello! I'm Dr. Tapas Sahoo, a Postdoctoral Research Associate at the S. N. Bose National Centre for Basic Sciences in Kolkata, India. With a rich background in quantum molecular dynamics, my research focuses on simulations for complex molecular systems, leveraging mathematical modeling and high-performance computing.
🔬 My research interests are broad yet specialized. They include quantum molecular dynamics of many-body systems, computation of entanglement entropy for confined molecular systems, and estimation of thermodynamic and ground-state properties using the Path Integral Monte Carlo methodology. I am also deeply interested in the effect of nuclear spin in many-body rotors and the application of molecular dynamics in material science.
💻 On GitHub, you'll find my work that spans various programming languages and tools. I have expertise in FORTRAN, Python, C, C++, and Julia, and am skilled in high-performance computations and using scientific tools like Visual Molecular Dynamics, MoRiBS-PIGS, PySCF, ORCA, and MCTDH.
🌐 I am passionate about open science and collaborative research. I welcome opportunities to connect with fellow researchers, developers, and enthusiasts in computational chemistry and physics. Whether it's discussing research, exploring new methodologies, or just exchanging ideas, feel free to reach out!
Let's connect and explore the exciting world of computational science together!
- Post Doctoral Research Associate-III
Department of Chemical, Biological and Macro Molecular Sciences
S. N. Bose National Centre for Basic Sciences
Kolkata - 700106, India
- Born on January 15, 1984.
- Indian Citizen.
| Discipline | Year of passing | University / Institution |
|---|---|---|
| B.Sc (Hons) in Chemistry | 2006 | Ramakrishna Mission Vivekananda Centenary College, Rahara, University of Calcutta. |
| M.Sc in Chemistry (Physical) | 2008 | University College of Science, Technology & Agriculture, University of Calcutta |
| Joint CSIR-UGC Test for JRF under CSIR Scheme in Chemical Sciences | 2008 | University of College of Science, Technology & Agriculture |
| Discipline | Thesis title | Research guide | Institute | Year | Status |
|---|---|---|---|---|---|
| Ph.D. in Chemistry (Physical) | Surface temperature effect on the molecule-surface scattering processes and reactive scattering for triatomic system | Professor Satrajit Adhikari | Indian Association for the Cultivation of Science, University of Calcutta | January, 2015 | Awarded |
| University | Position held | Date of joining | Date of leaving |
|---|---|---|---|
| Department of Chemical, Biological and Macro Molecular Sciences, S. N. Bose National Centre for Basic Sciences, India | Post Doctoral Research Associate-III | May 10, 2022 | December 31, 2023 |
| Department of Chemistry, University of Waterloo, Canada | Postdoctoral Fellow | November 1, 2016 | August 31, 2021 |
| Department of Chemical and Biological Physics, Weizmann Institute of Science, Israel | Postdoctoral Fellow | July 6, 2014 | July 6, 2016 |
- Quantum molecular dynamics of many–body systems, mathematical modelling, algorithmic developments and high performance computing simulations of complex molecular systems.
- Estimation of thermodynamic as well as ground state properties of many–body systems by employing Path Integral Monte Carlo methodology.
- Theoretical development of atom–surface scattering by classical and semi-classical perturbation theories.
- Electronic structure calculations of bio-molecules.
- Theromodynamics phase transition employing Path Integral Quantum Monte Carlo.
- Quantum phase transition.
- Scientific programming
- FORTRAN, Python, C, C++, Julia, netCDF ...
- Scripting Language
- Python, Bash ...
- High-performance computations
- OpenMP, MPI, CUDA C ...
- Research Tools
- Mathematica, Maple, Visual Molecular Dynamics, MoRiBS, MMTK, PySCF, ORCA and many more.
- Writting tools
- LaTeX, LyX, PGF/TikZ.
- Click Google Scholar
- Click Scopus
- Click ORCiD
- Click ResearchGate
- Journal's IF listed in Scimago Journal & Country Rank
- Journal's IF and H-index are listed here.
- Journal's h5-index
- SCI-HUB