Related papers: Revised self-consistent continuum solvation in ele…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
Recently developed single-phase concentrated solid-solution alloys (CSAs) contain multiple elemental species in high concentrations with different elements randomly arranged on a crystalline lattice. These chemically disordered materials…
Block copolymers provide a wonderful platform in studying the soft condensed matter systems. Many fascinating ordered structures have been discovered in bulk and confined systems. Among various theories, the self-consistent field theory…
We consider the long time dynamics for the self-dual Chern-Simons-Schr\"odinger equation (CSS) within equivariant symmetry. (CSS) is a self-dual $L^{2}$-critical equation having pseudoconformal invariance and solitons. In this paper, we…
An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously…
As an alternative to solving of Poisson equation in Particle-in-Cell methods, a new construction of current density exactly satisfying continuity equation in finite differences is developed. This procedure called density decomposition is…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfaces and their spatial variations along the surface normal…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
A new computational algorithm, the discrete singular convolution (DSC), is introduced for computational electromagnetics. The basic philosophy behind the DSC algorithm for the approximation of functions and their derivatives is studied.…
We discuss the scalable parallel solution of the Poisson equation within a Particle-In-Cell (PIC) code for the simulation of electron beams in particle accelerators of irregular shape. The problem is discretized by Finite Differences.…
We study an integrable equation whose solutions define a triad of one-forms describing a surface with Gaussian curvature -1. We identify a local group of diffeomorphisms that preserve these solutions and establish conserved quantities. From…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
We consider the self-dual Chern-Simons-Schr\"odinger equation (CSS) under equivariant symmetry, which is a $L^{2}$-critical equation. It is known that (CSS) admits solitons and finite-time blow-up solutions. In this paper, we show soliton…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
Quantum computers have the potential for an exponential speedup of classical molecular computations. However, existing algorithms have limitations; quantum phase estimation (QPE) algorithms are intractable on current hardware while…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…