A computational method was developed which relates the empirical linear solvation energy relationship (LSER) solute polarity parameter, S (formerly denoted ), to two more fundamental quantities: a polarizability term and a computed solvent-accessible-surface electrostatic term. Electrostatics computations were conducted explicitly or with dielectric field polarizable continuum models (PCM, SCIP...

We compare a new classical water model, which features Gaussian charges and polarizability (GCPM) with ab initio Car-Parrinello molecular dynamics (CPMD) simulations. We compare the total dipole moment, the total dipole moment distribution, and degree of hydrogen bonding at ambient to supercritical conditions. We also compared the total dipole moment calculated from both the electron density (p...

Using the polarizability of a free electron gas in a magnetic field and the Current-Density Functional Theory (CDFT) developed by Vignale and Rasolt, we derive the gradient and current corrections for the energy functional of a non-uniform electronic system in a strong magnetic field. First, we find the Tomishima-Shinjo functional by neglecting the current variation. Taking into account the cur...

The static dipole polarizability of atoms with up to Z 1⁄4 20 electrons has been determined by density functional theory using prototypical local, semi-local and non-local approximations for the exchange-correlation energy. These successive generations of approximations provide very similar results for d; suggesting that their success in predicting atomization energies of condensed systems is m...

To describe the transport properties of hot electrons in high electric fields, a theory for the scattering of excess electrons in atomic liquids with high atomic polarizability is proposed. The theory is based on the variable phase method and it does not require information about the short-range part of the electron-atom potential. The scattering of electrons by density fluctuations in a liquid...

Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and vdW coefficients. In this work, we present and study in detail a hollow-sphere model for the dynamic multipole polarizability proposed recently by two of the...

Charge transport in molecular systems and biosystems can be different from that in inorganic, rigid semiconductors. The electron-nuclear motion couplings play an important role in the former case. We have developed a theoretical scheme to employ the Marcus electron transfer theory coupled with a direct diabatic dimer model and the Brownian diffusion assumption to predict the carrier mobility fo...