Swapan K Ghosh

UM-DAE Centre for Excellence in Basic Sciences,

University of Mumbai Kalina Campus, Mumbai 400098

E-mail id: swapankghosh[at]gmail.com

 

 

 

 

Brief Bio-sketch:

Swapan K Ghosh is currently Distinguished Professor and Dean, Academic Affairs, UM-DAE Centre for Excellence in Basic Sciences, University of Mumbai Campus, Mumbai. Earlier he worked at Bhabha Atomic Research Centre, Mumbai for about 40 years.

DENSITY FUNCTIONAL THEORY IN PARAMETER SPACE:

A VERSATILE TOOL FOR INVESTIGATION OF DYNAMICS OF MANY-PARTICLE SYSTEMS

Density functional theory (DFT) has been a versatile tool for the quantum mechanical description of atoms, molecules and solids using electron density as the basic variable. It has also been extended to the classical domain in terms of the particle number density within the framework of statistical mechanics. The scope of DFT is further broadened to encompass a parameter space density variable, which has applicability to a wide variety of dynamical phenomena involving many-particle systems in condensed phase covering diverse areas of research in chemistry, physics, and related disciplines.

We first discuss here the theoretical formalism for the development of a novel unified parameter space DFT by considering a reduced space description through projection of the fundamental Liouville equation to a general phase space function or reaction coordinate space, following closely the pioneering work of Zwanzig and its extensions [1-3]. We then consider the various conceptual aspects associated with the approach and application to the structure and dynamics in condensed phase, in particular photo-induced solvation dynamics and electron transfer reactions [4-5]. The new approach is shown to take into account the effect of not only the thermodynamic parameters but also the photo-excitation wavelength on the dynamics of the non-equilibrium processes in condensed phase, consistent with experimental observations [6].

 

References:

 

[1] Zwanzig, R. 1961, 124, 983.

[2] Garcia-Colin, L. S.; del Rio, J. L. J. Stat. Phys. 1977, 16, 235.

[3] Patra, A.; Samanta, A.; Ghosh, S. K. Phys. Rev. E 2011, 83, 026104.

[4] Dhole, K.; Jena, N.; Samanta, A.; Ghosh, S. K. Phys. Rev. E 2012, 85, 026105.

[5] Dhole, K.; Modak, B.; Samanta, A.; Ghosh, S. K. Phys. Rev. E 2010, 82, 016110.

[6] Gupta, Kriti; Patra, A.; Dhole, K.; Samanta, A.; Ghosh, S. K. J. Phys Chem. Lett. 2017, 8, 4545.