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Theoretical Chemistry Group
IISER Kolkata

No vacancies for now.Contact later.

Research Interests

  • Electronic Structure Theory
  • Density Functional Theory
  • Quantum confinement
  • Information theory


Prof. Amlan Kusum Roy

Professor

Department of Chemical Sciences

IISER Kolkata
Nadia, West Bengal, INDIA-741246
Room No : AAC 211

akroy@iiserkol.ac.in, akroy6k@gmai.com

Phone : +91 (0)33 6136 0000 (Extn: 1260)

For more information:

About Us

Description

  • Modern electronic structure theory of molecules, solids, materials, bio-molecules, etc., heavily depends on the astounding success of Density Functional Theory (DFT). It has played a pivotal and unique role for nearly five decades, making remarkable impact towards our understanding of increasingly larger and complex systems. It is no more an overstatement that DFT has earned the status of an indispensable, valuable tool as its presence is being felt in an overwhelmingly large array of research areas in physics, chemistry, biology. The main focus of our group lies in some of the exciting, challenging theoretical and computational developments for structure, dynamics and reaction mechanism in many-electron systems within the broad domain of DFT.

  • Ever since the study of H atom inside an impenetrable spherical enclosure, confinement of quantum systems has witnessed many burgeoning activity in the past few decades. In such extremely small spatial dimensions, many fascinating phenomena occur in a confined system, relative to the respective free system. Their importance has been realized in various potential applications in physicsand chemistry, such as quantum wells, quantum wires, quantum dots, quantum computers, etc. Our group is engaged in the development of various theoretical methodologies for confinement studies in many-electron systems.

  • Information-based uncertainty measures are generally understood to be superior measures of uncertainty to the traditional unsertainty relation. These measures such as Shannon entropy, Fisher information, Onicescu energy, Renyi entropy, etc., can help us in understanding atom/molecules in free as well as in confined environments. Our aim is to design appropriate methodologies to estimate these quantities in both position and momentum spaces, which can throw important light on the behavior of such systems. .

Notification Panel
March, 2020
No project positions are available for now. Please check again later for further update.
Feb, 2020
Dr. A. K. Roy gives invited talk in Quantum & Plasma Physics, Amsterdam.
Feb, 2020
Dr. A. K. Roy gives invited talk at NIT-Manipur.
The invited article "Shannon entropy in confined He-like ions within a density functional formalism" by Sangita Majumdar and A.K. Roy has been published in Quantum Reports as a part of the Special Issue "Application of Information Entropies in Quantum Science".
Jan, 2020
Dr. Neetik Mukherjee gives invited talk at 2nd ICMMCMSE-2020 (22nd-24th Jan), Alegappa University, Tamilnadu and has been awarded the "Best Oral Presentation Award".
Dec., 2019
Congratulation to Mr. Tarun Gupta & Mr. Athul Suresh for their wonderful poster presentation at IISER Kolkata.
Oct., 2019
Dr. A. K. Roy gives invited talk in Condensed Matter Physics, Paris.
Sept., 2019
The group welcomes Mr. Soumya Ghorai as a new JRF.
May, 2019
Dr. A. K. Roy gives invited talk in Quantum & Plasma Physics, Stockholm.
Dr. A. K. Roy gives invited talk in Quantum Physics, Paris.
March, 2019
Congratulation to Dr. Neetik Mukherjee for joining as a CSIR SRA (Pool Scientist). Well done!
Einstein quotes

Recent Publications

  1. A. K. Roy (Editor), A Closer Look at the Hydrogrn Atom, Nova Science Publishers, Hauppauge, NY, USA, (14 chapters) (2024).
  2. S. Mondal, A. Sadhukhan, J. K. Saha and A. K. Roy, Information theoretic measures and Compton profile of H atom under finite oscillator potential, J.Phys. B 57, 175001 (14 pages) (2024).
  3. S. Chanda and A. K. Roy, Relativistic treatment of many-electron systems through DFT in CCG, in "Electron Density: Concepts, Computation and DFT Applications", P. K. Chattaraj and Debdutta Chakraborty (Eds.), John Wiley & Sons, pp. 53-81 (29 pages) (2024).
  4. D. Nath, N. Ghosh and A. K. Roy, Information theoretic measures in one-dimensional Dunkl oscillator, J. Math. Phys. 65, 083511 (19 pages) (2024).
  5. D. Nath and A. K. Roy, Information theoretic measures in Makarov potential, Eur. Phys. J. Plus 110, 138-395 (14 pages) (2023).
  6. N. Mukherjee, C. N. Patra and A. K. Roy, Hellmann–Feynman theorem and internal pressure for atoms, molecules and plasmas under pressure, J.Phys. B 56, 065001 (18 pages) (2023).
  7. Debraj Nath and A. K. Roy, Time-correlation function and average energy of molecules in presence of Deng-Fan potential in a moving boundary Nonlinear Dynamics 110, 1597 (16 pages) (2022).
  8. N. Mukherjee, C. N. Patra and A. K. Roy, Metallization in hydrogen-like systems under high pressure, Phys. Rev. A 106, 032812 (17 pages) (2022).
  9. S. Majumdar and A. K. Roy, Recent advances in Cartesian-grid DFT in atoms and molecules, Frontiers in Chemistry 10, 926916 (30 pages) (2022).
  10. N. Mukherjee, S. Chakraborty and A. K. Roy, Multipole oscillayor strength and polarizability for confined hydrogen-loke atoms under high pressure J. Phys. B 54, 145001 (15 pages) (2022).
  11. Abhisek Ghosal and A. K. Roy, A real-time TDDFT scheme for strong-field interaction in Cartesian coordinate grid, Chem. Phys. Lett. 796, 139562 (7 pages) (2022).
  12. Raj Roy, Abhisek Ghosal and A. K. Roy, Charge-transfer excitation within a hybrid-(G)KS framework through Cartesian grid DFT, J. Phys. Chem. A 126, 1448 (10 pages) (2022).
  13. Neetik Mukherjee and A. K. Roy, Shell-confined atom and plasma: incidental degeneracy, metallic character, and information entropy Phys. Rev. A 104, 042803 (18 pages) (2021).
  14. Abhisek Ghosal and A. K. Roy A self-consistent systematic optimization of range-separated hybrid functionals from first principles, Mol. Phys. e1983056 (18 pages) (2021).

For full list of publications :Click here
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Since 24th November, 2020


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Hey there! This is AKR TheoChem Group.

AKR TheoChem Group

AKR TheoChem Group

Research

akroy@iiserkol.ac.in, akroy6k@gmai.com

This webpage is designed and maintained by AKR TheoChem Group.

For any query you can also contact .

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A. K. Roy

Dr. Amlan Kusum Roy

Professor

Department of Chemical Sciences,
IISER Kolkata

akroy@iiserkol.ac.in,
akroy6k@gmail.com

+91 (0)33 6136 0000 (Extn: 1260)

Academic Qualification

Panjab University, Chandigarh
1998

Ph.D in Theoretical Chemistry

Research Interest

Theoretical chemistry

Electroniic structure theory

Density functional theory

Quantum confinement in many-electron systems

Work Experience

Presently Professor, Indian Institute of Science Education and Research (IISER), Kolkata.

2013- Associate Professor, Indian Institute of Science Education and Research (IISER), Kolkata.

2008 - 2012 : Assistant Professor, Indian Institute of Science Education and Research (IISER), Kolkata.

2006 - 2008 : Senior post doctoral researcher at Univ. of Kansas, Lawrence, KS, USA.

2004 - 2006 : Post doctoral researcher at Univ. of California, Los Angeles, CA, USA.

2001 - 2004 : Visiting Scientist at Univ. of New Brunswick, Fredericton, NB, Canada.

2000 - 2001 : Visiting Scholar at Univ. of Kansas, Lawrence, KS, USA.

1999 - 2000 : Post doctoral position at Univ. of New Brunswick, Fredericton, NB, Canada.

1998 - 1999 : Research Associateship from CSIR, New Delhi and JNCASR, Bangalore.

Awards and Honors

Editorial Board Member of Dataset Papers in Physical Chemistry, NY, USA.

Visiting Researcher at Univ. of California, Los Angeles, CA, USA, for two months, in Summer 2011.

Biography included in Marquis Who's Who in America, 63rd Edition (2009).

Visiting Researcher at the Quantum Theory Project (QTP), Univ. of Florida, Gainesville, FL, USA, for two and half months, in Summer 2009.

Graduates' Aptitude Test in Engineering (GATE) (1992).

Joint CSIR-UGC test (1992).

Hey there! This is AKR TheoChem Group.

AKR TheoChem Group

AKR TheoChem Group

Research

akroy@iiserkol.ac.in, akroy6k@gmai.com

This webpage is designed and maintained by AKR TheoChem Group.

For any query you can also contact.

You are also welcome to drop any suggestions regarding this website to email to make this much better.

Thank You. Visit again.