in this paper, a higher order continuum model is presented based on the cosserat continuum theory in 3d numerical simulation of shear band localization. as the classical continuum models suffer from the pathological mesh-dependence in strain softening models, the governing equations are regularized by adding the rotational degrees-of-freedom to conventional degrees-of-freedom. the fundamental r...

Polarizable continuum models (PCMs) are a widely used family of implicit solvent models based on reaction-field theory and boundary-element discretization of the solute/continuum interface. An often overlooked aspect of these theories is that discretization of the interface typically does not afford a continuous potential energy surface for the solute. In addition, we show that discretization c...

We discuss the system-specific optimization of long-range-separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS). Special attention is paid to the charge-transfer properties, which are of key importance for the photoexcitation dynamics but cannot be correctly described by means of conve...

A new implementation of analytical gradients for the polarizable continuum model is presented, which allows Hartree-Fock and density functional calculations taking into account both electrostatic and nonelectrostatic contributions to energies and gradients for closed and open shell systems. Simplified procedures neglecting the derivatives of the cavity surface andror using single spheres for XH...

Excited-state rotatory strengths are reported for the first time at a correlated ab initio level, here with algebraic diagrammatic construction scheme of polarization propagator up to third order. To demonstrate capabilities this computational approach, gas phase S1 electronic circular dichroism spectra bicyclic ketones (1R)-camphor, (1R)-norcamphor, and (1R)-fenchone have been calculated ADC(3...

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The generalized Born (GB) model of continuum electrostatics is an analytic approximation to the Poisson equation useful for predicting the electrostatic component of the solvation free energy for solutes ranging in size from small organic molecules to large macromolecular complexes. This work presents a new continuum electrostatics model based on Kirkwood's analytic result for the electrostatic...

A bi-isotropic magneto-electric metamaterials is modeled by two independent reservoirs. The reservoirs contain a continuum of three dimensional harmonic oscillators, which describe polarizability and magnetizability of the medium. The paper aimed to investigate the effect of electromagnetic field on bi-isotropic. Starting with a total Lagrangian and using Euler-Lagrange equation, researcher cou...

We investigate the interactions of polarizable solutes in water as a function of the solute permittivity. A generic and computationally efficient simulation methodology for the investigation of systems involving dielectric discontinuities is introduced. We report results for interactions between two polarizable cylindrical solutes of nanometer dimensions, which demonstrate that the interactions...