Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory

Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach

We developed a self-consistent three-dimensional reference interaction site model integral equation theory with the molecular hypernetted chain closure ~SC-3D-RISM/HNC! for studying thermochemistry of solvation of ionic solutes in a polar molecular solvent. It is free from the inconsistency in the positions of the ion–solvent site distribution peaks, peculiar to the conventional RISM/HNC approa...

Analytical energy gradient for reference interaction site model self - consistent field

Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution.

Analytical energy gradient formula was derived for reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD). RISM-SCF-SEDD is a combination method of ab initio electronic structure theory and statistical mechanics for molecular liquids [D. Yokogawa et al., J. Chem. Phys. 126, 244504 (2007)]. As shown previously, RISM-SCF-S...

Alfv en{Wave Particle Interaction in Finite-Dimensional Self-Consistent Field Model

A low{dimensional Hamiltonian model is derived for the acceleration of ions in nite amplitude Alfv en waves in a nite pressure plasma sheet. The reduced low{dimensional wave{particle Hamiltonian is useful for describing the reaction of the accelerated ions on the wave amplitudes and phases through the self{consistent elds within the envelope approximation. As an example, it is shown that for a ...

Model Representation for Self - Consistent - Field Theory of Isotropic Turbulence

In this paper, Langevin model equation is proposed for Fourier modes of velocity field of isotropic turbulence whose statistical properties are identical to those governed by equations of Self-Consistent-Field (SCF) theory of turbulence [J. R. Herring, Physics of Fluids 9, 2106 (1966)].