B M Deb
Articles written in Journal of Chemical Sciences
Volume 93 Issue 6 August 1984 pp 965-976 Physical and Teoretical Chemistry
Search for a density-based alternative quantum mechanics of many-electron systems
There are three reasons for seeking an alternative density-based quantum mechanics of many-electron systems, incorporating both interpretive and basic quantum mechanical aspects: (i) failure of popular
Volume 106 Issue 2 April 1994 pp 539-551
Lattice gas automata: A tool for exploring dynamical processes
Harjinder Singh Siddhartha Singh B M Deb
The lattice gas automata (LGA) technique as an alternative to the partial differential equation (PDE) approach for studying dynamical processes, including those in reaction-diffusion systems, is reviewed. The LGA approach gained significance after the simulation of Navier-Stokes equation by Hardy
Volume 106 Issue 6 November 1994 pp 1321-1328
Excited-state density functional calculations on the helium isoelectronic sequence
Self-consistent density-functional calculations, in an exchange-only framework, are reported for the energies and moments of the 2^{3}S excited states of the helium isoelectronic sequence, according to the prescription of Harbola and Sahni. The total energy values show excellent agreement with “exact” nonrelativistic values while the moments are also quite satisfactory.
Volume 119 Issue 5 September 2007 pp 335-341
A time-dependent generalized non-linear Schrödinger equation (GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in threedimensional space. In continuation of the work reported previously, the GNLSE is applied to provide additional knowledge on the femtosecond dynamics of the electron density in the hydrogen molecule interacting with high-intensity laser fields. For this purpose, the GNLSE is solved numerically for many time-steps over a total interaction time of 100 fs, by employing a finite-difference scheme. Various time-dependent (TD) quantities, namely, electron density, ground-state survival probability and dipole moment have been obtained for two laser wavelengths and four different intensities. The high-order harmonics generation (HHG) is also examined. The present approach goes beyond the linear response formalism and, in principle, calculates the TD electron density to all orders of change.
Volume 124 Issue 1 January 2012 pp 43-50
By employing an intense microwave laser of wavelength 116.65 𝜇m with intensities $1 \times 10^{13}$ and $5 \times 10^{18}$Wcm^{−2}, respectively, the conclusion is reached theoretically and computationally that it is possible to dissociate the CO molecule, modelled as a Morse oscillator. It is predicted that for above-threshold dissociation (ATD), the molecule should absorb 1044 photons of the given wavelength in order to reach the lowest edge of the vibrational continuum. A consistent analysis of the predicted dissociation process is provided though the time-dependent probability density, dissociation probability, norm, potential function, HHG and ATD spectra, obtained by numerically solving the time-dependent vibrational Schödinger equation.
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