72 citations · 559 across the 42 of their papers we have counts for
44 papers
Information analysis in free and confined harmonic oscillator
Neetik Mukherjee, Amlan K. Roy
In this chapter we shall discuss the recent progresses of information theoretic tools in the context of free and confined harmonic oscillator. Confined quantum systems have provide…
Excitation energies through Becke's exciton model within a Cartesian-grid KS DFT
Abhisek Ghosal, Tarun Gupta, Kishalay Mahato +1
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for comput…
Analysis of Compton profile through information theory in H-like atoms inside impenetrable sphere
Neetik Mukherjee, Amlan K. Roy
Confinement of atoms inside various cavities has been studied for nearly eight decades. However, the Compton profile for such systems has not yet been investigated. Here we constru…
Shannon entropy in confined He-like ions within a density functional formalism
Sangita Majumdar, Amlan K. Roy
Shannon entropy in position ($S_{\rvec}$) and momentum ($S_{\pvec}$) spaces, along with their sum () are presented for unit-normalized densities of He, Li and Be io…
Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT
Tanmay Mandal, Abhisek Ghosal, Amlan K. Roy
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional the…
Critical parameters and spherical confinement of H atom in screened Coulomb potential
Amlan K. Roy
Critical parameters in three screened potentials, namely, Hulthén, Yukawa and exponential cosine screened Coulomb potential are reported. Accurate estimates of these parameters are…
A new density functional method for electronic structure calculation of atoms and molecules
Amlan K. Roy
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major dif…
DFT calculations of atoms and molecules in Cartesian grids
Abhisek Ghosal, Amlan K. Roy
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades…
A general method for central potentials in quantum mechanics
Amlan K. Roy
We focus on a recently developed generalized pseudospectral method for accurate, efficient treatment of certain central potentials of interest in various branches in quantum mechan…
A density functional method for general excited states in atoms
Amlan K. Roy
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to…
Information entropy and complexity measure in generalized Kratzer potential
Sangita Majumdar, Neetik Mukherjee, Amlan K. Roy
Shannon entropy (), Fisher information () and a measure equivalent to Fisher-Shannon complexity of a ro-vibrational state of diatomic molecules (O, O, NO…
Fisher information in confined isotropic harmonic oscillator
Neetik Mukherjee, Amlan K. Roy
Fisher information () is investigated in a confined harmonic oscillator (CHO) enclosed in a spherical enclosure, in conjugate and spaces. A comparative study between CHO…
Information-entropic measures for non-zero l states of confined hydrogen-like ions
Neetik Mukherjee, Amlan K. Roy
Relative Fisher information (IR), which is a measure of correlative fluctuation between two probability densities, has been pursued for a number of quantum systems, such as, 1D qua…
Relative Fisher information in some central potentials
Neetik Mukherjee, Amlan K. Roy
Relative Fisher information (IR), which is a measure of correlative fluctuation between two probability densities, has been pursued for a number of quantum systems, such as, 1D qua…
Quantum mechanical virial-like theorem for confined quantum systems
Neetik Mukherjee, Amlan K. Roy
Confinement of atoms inside impenetrable (hard) and penetrable (soft) cavities has been studied for nearly eight decades. However, a unified virial theorem for such systems has not…
Some complexity measures in confined isotropic harmonic oscillator
Neetik Mukherjee, Amlan K. Roy
Various well-known statistical measures like \emph{López-Ruiz, Mancini, Calbet} (LMC) and \emph{Fisher-Shannon} complexity have been explored for confined isotropic harmonic oscill…
Efficient HF exchange evaluation through Fourier convolution in Cartesian grid for orbital-dependent density functionals
Abhisek Ghosal, Tanmay Mandal, Amlan K. Roy
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This…
Quantum confinement in 1D systems through an imaginary-time evolution method
Amlan K. Roy
Quantum confinement is studied by numerically solving time-dependent Schrödinger equation. An imaginary-time evolution technique is employed in conjunction with the minimization of…
Spherical confinement of Coulombic systems inside an impenetrable box: H atom and the Hulthén potential
Amlan K. Roy
The generalized pseudospectral method is employed to study spherical confinement in two simple Coulombic systems: (i) well celebrated and heavily studied H atom (ii) relatively les…
Ground and excited states of spherically symmetric potentials through an imaginary-time evolution method: Application to spiked harmonic oscillators
Amlan K. Roy
Starting from a time-dependent Schrödinger equation, stationary states of 3D central potentials are obtained. An imaginary-time evolution technique coupled with the minimization of…
Various complexity measures in confined hydrogen atom
Sangita Majumdar, Neetik Mukherjee, Amlan K. Roy
Several well-known statistical measures similar to \emph{LMC} and \emph{Fisher-Shannon} complexity have been computed for confined hydrogen atom in both position () and momentum…
Information-entropic measures in free and confined hydrogen atom
Neetik Mukherjee, Amlan K. Roy
Shannon entropy (), R{é}nyi entropy (), Tsallis entropy (), Fisher information () and Onicescu energy () have been explored extensively in both \emph{free} H atom (F…
Fisher information in confined hydrogen-like ions
Neetik Mukherjee, Sangita Majumdar, Amlan K. Roy
Fisher information (I) is investigated for confined hydrogen atom (CHA)-like systems in conjugate and spaces. A comparative study between CHA and free H atom (with respect…
Ro-vibrational spectroscopy of molecules represented by a Tietz-Hua oscillator potential
Amlan K. Roy
Accurate low and high-lying bound states of Tietz-Hua oscillator potential are presented. The radial Schrödinger equation is solved efficiently by means of the generalized pseudosp…