IIEST, Shibpur

Indian Institute of Engineering Science and Technology, Shibpur

(Formerly Bengal Engineering and Science University, Shibpur)

Empowering the nation since 1856

Dr. Sudip Kumar Chattopadhyay


Department of Chemistry

Academic Qualifications

  • Ph. D. (Chemical Physics), Jadavpur University, India, (at IACS, Kolkata-32)
  • M. Sc. (Physical Chemistry), University of Burdwan, India
  • B. Sc. (Chemistry), University of Burdwan, India

Awards, Honors & Recognition

  • Received the Dr. MrigendranathGhosh Medal from the University of Burdwan for securing First Class First Position in B. Sc. Hons (Chemistry) Examination.
  • National Merit Scholarship (B.Sc) awarded by the Department of Education, Ministry of Human Resource Development, Government of India
  • Received the University Gold Medalfrom the University of Burdwan for securing First Class First Position in M. Sc.(Chemistry) Examination.
  • Received the BardhamanSammilani Medal from the University of Burdwan for securing First Class First Position in M. Sc. (Chemistry) Examination.
  • Recipient of Young Faculty Research Award-2014



  1. Office: +9133 2668 4561/62 (Ext. 515)
  2. Residence: +91 94331 44725
  3. Fax: +9133 2668 4564/2916


  1. EMail: sudip@chem.iiests.ac.in, sudipkchattopadhyay@gmail.com

Area of Research

  • Electronic Structure Theory (Relativistic and Nonrelativistic): Chemistry is still an experimental science, with the synthesis and characterization of molecules, both those present in nature, and those first made in the laboratory, far outstripping the theory of these molecules. Atoms in molecules may be arranged in a variety of complicated and beautiful three-dimensional shapes. The molecule’s specific shape influences its every property, from its color to its toxicity. The same atoms arranged in one way form ethyl alcohol, in another way, ether. Thus, it is necessary and also quite helpful to theoretically investigate various electronic structures and properties of a molecule to get a clear picture of the same which one can use as a finger print of the system.
    Our group's research is focused on theoretical and computational studies of many-body phenomena in chemistry. Our main interest is in high accuracy methods and methods based on first principles of quantum mechanics (no empirical parameters other than fundamental constants) that allow us to be predictive.The most important thrust area of our group is the development and applications of molecular many-body theories: ab initio electronic structure theory to compute energies, potential energy surfaces (energies in three-dimensional shapes over the entire range of geometries) and reaction barrier height by means of which one can model and analyze the various ubiquitous and critical chemical processes: the breaking-making of chemical bond(s) of chemically challenging and interesting molecules. To investigate and address the problem of theoretical spectroscopy of chemical systems with arbitrary complexity and generality of small- to moderate-sized molecules and molecular ions, new molecular many-body methods are also developed and applied. We also investigate the structure, spectrum and chemistry of heavy atoms and molecules containing them by using relativistic many-body methods.
  • Chemical dynamics in condensed phases: Anotherfocus of our research is the investigation the dynamicsof small systems and pertinent properties. It is well documented that the properties of objects at the nanoscale are governed by the intricate inter-play of both thermal fluctuationsand quantum effects which are moreover strongly affected by the coupling to external environments. The accurate understanding of the dynamical effects emerged from such a coupling is of central importance in various branches of chemical physics. The interaction with the environment can perturb the evolution of the system which can be used as a powerful tool to control its dynamics. The study of the dynamics becomes particularly rich and challenging when system and/or environment are in the influence of external rapidly oscillating forces.

Research Grants Support

  1. CSIR (New Delhi, 2014) : Title of the Project “Development and Application of the Theoryof Dynamical Systems to Problems inCondensed Phases” (w.e.fOctober 01, 2014)
  2. DST (New Delhi, 2010): Title of the project “Profiling the electronic structure properties of relativistic and non-relativistic systems using computationally cost effective ab initio methods” [Approved, Ref. No. Project EMR/2015/000124]
  3. DST (New Delhi, 2010): Title of the Project “Relativistic study of the excited/ionized states of heavy atoms using coupled cluster based linear response theory”[Ref No. SR/S1/PC-61/2009] (Completed).
  4. CSIR (New Delhi, 2008): Title “Development and applications of theoretical models to study anisotropic diffusion and transport phenomena in some complex systems” [01/2257/08/EMR-II dated 01.11.2008] (Completed).
  5. DST (New Delhi, 2006):Title “Development and Applications of Intruder Free Multi-reference Perturbative and Non-perturbative Formalisms” (Completed).
  6. UGC(New Delhi): Title “Study of Dissipative Dynamics to Investigate the Transport Problem : Effects of Velocity Dependent Coupling”(Completed).

Courses Undertaken

M. Sc. (Chemistry)

  • Basic and Advanced Quantum Mechanics
  • Spectroscopy and Group Theory
  • Chemical Dynamics in Condensed Phases
  • Statistical Mechanics

B.E./ B.Tech. & M.Tech 5-year Dual degree courses : Theory (1st and 2nd Semester)

  • Chemical Kinetics
  • Phase rule

Group Members

Number of Ph.D. Students Guided

  • Dr. Satyabrata Bhattacharya
  • Dr. Pradipta Ghosh
  • Dr. Madhulita Das
  • Dr. Anindita Shit
  • Dr. Prashanth Mohan

Postdoctoral Fellow

  • Dr. Anindita Shit

Current Ph.D. Students

  1. Mr. Anirban Ghosh
  2. Mr. Tarunendu Mapder
  3. Mr. Suvonil Sinha Ray
  4. Mr. Jagannath Das
  5. Mr. Shovan Manna
  6. Mr. Prasun Sarkar
  7. Ms. Poulomi Chatterjee

Recent Publications (Last 10)

  1. Chattopadhyay, S., Chaudhuri, R. K., Mahapatra, U. S., Ghosh, A., and Sinha Ray, S. (2016) “State-specific multireference perturbation theory: Development and present status” WIREs Comput Mol Sci 2016, 266–291 (Invited Advanced Review Article).
  2. Chattopadhyay, S.,Chaudhuri, R. K., and Mahapatra, U. S. (2015) “State-specific multireference perturbation theory with improved virtual orbitals: Revisiting the ground state of F2, Be2, and N2” J. Com. Chem. 36, 907-925.
  3. Das, M., Chaudhuri, R. K., Chattopadhyay, S., and Mahapatra, U. S (2012) “Application of relativistic Fock space coupled cluster theory to study
  4. i and Li-like ions in plasma” Phys. Rev. A 85, 042506.
  5. Shit, A., Chattopadhyay, S. andRay Chaudhuri, J. (2012) “Quantum escape in the presence of time-periodic oscillating force” Europhys Letters 97, 40006
  6. Shit, A., Chattopadhyay, S. and Ray Chaudhuri, J. (2012) “Time-independent description of rapidly driven systems in the presence of friction: Multiple scale perturbation approach” Chaos 22, 013131.
  7. Mahapatra, U. S and Chattopadhyay, S. (2011) “Evaluation of the performance of single root multireference coupled cluster (sr-MRCC) method for ground and excited states, and its application to geometry optimization” J. Chem. Phys.134, 044113.
  8. Shit, A., Chattopadhyay, S. and Ray Chaudhuri, J. (2011) “Effective quantum Brownian dynamics in presence of a rapidly oscillating space-dependent time-periodic field” Phys. Rev. E (Rapid Communication) 83060101(R).
  9. Bhattacharya, S., Chattopadhyay, S., Chaudhury, P., andRay Chaudhuri, J (2011) “Phase induced transport of a Brownian particle in a periodic potential in the presence of an external noise: A semiclassical treatment” J. Math. Phys.52, 073302.
  10. Ghosh, P., Shit, A., Chattopadhyay, S. andRay Chaudhuri, J. (2010) “Realization of a Brownian engine to study transport phenomena: A semiclassical approach” Phys. Rev. E81 061112.
  11. Chattopadhyay, S. Mahapatra, U. S.and Chaudhuri, R. K. (2009) “Investigation of low-lying states of oxygen via second order multi-reference perturbation theory: A state-specific approach” J. Phys. Chem. A113, 5972.

Book Chapters

  1. Mahapatra, U. S. and Chattopadhyay, S. (2010) “State specific calculation of dissociation potential energy curve using multireference perturbation theory” in “Recent Advances in Spectroscopy: Astrophysical, Theoretical and Experimental Perspective” (Springer, Heidelberg).
  2. Ray Chaudhuri, J. and Chattopadhyay, S.(2010) “Kubo Oscillator and its Application to Stochastic Resonance: a Microscopic Realization” in “Recent Advances in Spectroscopy: Astrophysical, Theoretical and Experimental Perspective” (Springer, Heidelberg).
  3. Pahari, D., Chattopadhyay, S., Das, S., Mukherjee, D. and Mahapatra U. S. (2005): “Size-consistent State-specific Multi-reference Methods: A Survey of Some Recent Developments” in Theory and Applications of Computational Chemistry: The First40 Years,Ed. C. F. Dykstra, et. al (Elsevier), 581-633.
  4. Chattopadhyay, S.,Mahapatra, U. S., Ghosh, P. and Mukherjee, D. (2002): “State-specific Multi-reference Coupled-cluster Based Methods for PES and their Approximate Variants”, in Low-Lying Potential Energy Surfaces, M. R. Hoffmann and K. G. Dyall Eds. (ACS Symposium Series No. 828, Washington, DC) 109-152.
  5. Chattopadhyay, S., Mahapatra, U. S. and Mukherjee, D. (1999): “Response Theories Based on a State-specific Multireference Coupled Cluster Formalism”, in Recent Advances in Multireference Methods, Ed. K. Hirao (World Scientific, Singapore) 65-93.