AN INVESTIGATION OF DYNAMICAL DENSITY-FUNCTIONAL THEORY FOR SOLVATIONIN SIMPLE MIXTURES

Linear and nonlinear versions of time dependent density functional the ory are solved for a single solute particle in a simple binary solvent . All particles interact with Lennard-Jones potentials. The theoretica l results are compared with molecular dynamics calculations. It is sho wn that the nonlinear theory is necessary in order to obtain a good qu antitative description of selective solvation dynamics. The linear the ory is only of qualitative value. Also, attention is drawn to a previo usly little appreciated problem which arises when one attempts to comp are time dependent density functional theory with computer simulation or experimental results. The difficulty involves matching the theoreti cal and absolute time scales and is discussed in detail in this paper. (C) 1998 American Institute of Physics. [S0021-9606(98)50615-0].