Nadia, West Bengal, INDIA-741246
Room No : AAC 211
Phone : +91 (0)33 6136 0000 (Extn: 1260)
For more information:
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
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 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. .
Sangita Majumdar and A. K. Roy, Density functional study of atoms spatially
confined inside a hard sphere, Int. J. Quant. Chem. 121, e26630 (2021).
N. Mukherjee, C. N. Patra and A. K. Roy, Confined hydrogenlike ions in plasma
environment, Phys. Rev. A 104, 012803 (2021).
Neetik Mukherjee and A. K. Roy, Analysis of Compton profile through information theory in H-like atoms inside impenetrable sphere, Journal of Physics B: Atomic, Molecular and Optical Physics 53, 235002 (2020).
Neetik Mukherjee and Amlan K. Roy, Information analysis in free and confined armonic oscillator, in "Harmonic Oscillators: Types, Functions and Applications", 1-86, Ed. Yilun Shang,Nova Science Publishers, Hauppauge, NY, USA (2019).
Neetik Mukherjee and Amlan K. Roy, Quantum mechanical virial-theorem for confined quantum systems, Phys. Rev. A 99, 022123-11 (2019).
Abhisek Ghosal, Tanmay Mandal and Amlan K. Roy, Efficient HF exchange evaluation through fourier convolution in Cartesian grid for orbital-dependent density functionals, J. Chem. Phys. 150, 064104-9 (2019).
Sangita Majumdar, Neetik Mukherjee and Amlan K. Roy, Information entropy and complexity measure in generalized Kratzer potential, Chem. Phys. Lett. 716, 257-264 (2019).
Tanmay Mandal, Abhisek Ghosal and Amlan K. Roy, Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT, Theor. Chem. Acc. 138, 10 (9 pages) (2019).