Density functional theory (DFT) has been fundamental to the description of electronic structure theory of atoms, molecules and solids. DFT 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 the parameter space density variable, which has applicability to a wide variety of dynamical phenomena in condensed phase covering diverse areas of research in chemistry, physics, biology and related disciplines .<br/>In this talk, we first discuss 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. We then consider its application to the structure and dynamics in condensed phase, in particular photo-induced solvation dynamics and electron transfer reactions. 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, in consistency with experimental observations.

Density functional theory in parameter space and its application to dynamics in condensed phase

255th National Meeting (2018)

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