Related papers: Universal iso-density polarizable continuum model …
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Recently linear dissipative models of the Boltzmann equation have been introduced. In this work, we consider the problem of constructiing suitable hydrodynamic approximations for such models where the mean velocity and the temperature of…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
In this work, a systematic protocol is proposed to automatically parametrize implicit solvent models with polar and nonpolar components. The proposed protocol utilizes the classical Poisson model or the Kohn-Sham density functional theory…
Numerical solutions of the standard electrokinetic model provide a basis for interpreting a variety of electrokinetic phenomena involving `bare' colloids. However, the model rests on the classical notion of a shear or slipping plane, whose…
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into…
The consistent description of kinetic and hydrodynamic processes is applied to the study of ion transport processes in the ionic solution-porous medium system. A system of equations is obtained for the nonequilibrium single-ion distribution…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
We consider a continuum model for the dynamics of systems of self propelling particles with kinematic constraints on the velocities. The model aims to be analogous to a discrete algorithm used in works by T. Vicsek et al. In this paper we…
An identity that relates multipolar solutions of the Einstein equations to Newtonian potentials of bars with linear densities proportional to Legendre polynomials is used to construct analytical potential-density pairs of infinitesimally…
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
Density estimation plays a fundamental role in many areas of statistics and machine learning. Parametric, nonparametric and semiparametric density estimation methods have been proposed in the literature. Semiparametric density models are…
We generalize the compact group approach to conducting systems to give a self-consistent analytical solution to the problem of the effective quasistatic electrical conductivity of macroscopically homogeneous and isotropic dispersions of…
The conventional theory of hydrodynamics describes the evolution in time of chaotic many-particle systems from local to global equilibrium. In a quantum integrable system, local equilibrium is characterized by a local generalized Gibbs…
Compositional simulation is challenging, because of highly nonlinear couplings between multi-component flow in porous media with thermodynamic phase behavior. The coupled nonlinear system is commonly solved by the fully-implicit scheme.…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…