Debajit Chakraborty Ph.D. in Theoretical and Computational Chemistry
Current Position:
Research Assistant Professor,
Physics, Wake Forest University,
Winston-Salem, North Carolina, USA
About Me
Areas of Expertise
Areas of Expertise
Areas of Expertise
- Theoretical and computational approaches towards materials.
- Electronic structure theory.
- Density functional theory (DFT).
- Two-particle DFT and beyond.
- Finite-temperature Orbital-free DFT (OFDFT).
- Numerical and analytical modeling of kinetic and exchange functional.
- Transport properties.
- Ab-initio and classical molecular dynamics simulations.
- Defects and dislocation study in High Entropy Alloys (HEA).
- Development of classical potential from ab-into calculations.
- Development of van der Waals density functional (vdW-DF).
- Modeling of defect-qubits for 2D- Transition Metal Dichalcogenides (TMDs) to build scalable quantum computers using topological photonics.
Education
Areas of Expertise
Areas of Expertise
- Ph.D. in Theoretical and Computational Chemistry, Department of Chemistry and Biochemistry, McMaster University, Hamilton, Canada (Jan 2007 – Jul 2012).
- Master of Science (M.Sc.) in Chemistry, Department of Chemistry, Indian Institute of Technology (I.I.T.), Kharagpur, Kharagpur, India (Aug 2004 – Jul 2006).
- Bachelor of Science (B.Sc.) with Chemistry (Hons.), Department of Chemistry Presidency College, Kolkata, India (Aug 2004 – Jul 2006).
Research Interests
Areas of Expertise
Research Interests
- Improvement of existing van-der Waals density functional(vdW-DF) towards better accuracy and more general and advanced applications, such as adsorption systems, topological insulator/semiconductors, and molecular crystals using analytical/numerical/ machine-learning approach.
- Implementations of higher-order expansion of vdW-DF functional and innovations on vdW-DF functionals to make them available for advanced theories, such as GW-based linear response theory, and time-dependent DFT calculation, and use them for modeling of scalable quantum computers.
- Modeling of new-generation irradiation resistant materials using Ni-based High-Entropy alloys (HEA).
- Development of a unified kinetic and exchange energy functional within OFDFT for finite temperature.
Contact Me
I am an experienced research professional with demonstrated research in the field of condensed-matter physics, theoretical and computational chemistry, and material science. I am skilled in kinetic and exchange functional development within density functional theory (DFT). I am hardworking, energetic, and wishing to leverage my passion for method development and modeling to support the greater scientific community.
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