相关论文: Simple way to apply nonlocal van der Waals functio…
Structural stability and vibrational properties of KN$_3$ have been studied under pressure using the first principles calculations based on the density functional theory (DFT) as well as with semi empirical dispersion correction to the DFT…
In his seminal work, Weinstein considered the question of the ground states for discrete Schr\"odinger equations with power law nonlinearities, posed on ${\mathbb Z}^d$. More specifically, he constructed the so-called normalized waves, by…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer [EPL 111, 28002 (2015)]. We formulate a modified Poisson-Boltzmann theory,…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
Scattering of electronic waves in square and triangular lattice half-planes by a step on the surface is analyzed using the nearest-neighbour tight binding approximation. The changes in lattice spacing and the transfer integral between…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these weak forces are the primary link between constituent…
Solute transport in fluid-particle systems is a fundamental process in numerous scientific and engineering disciplines. The simulation of it necessitates the consideration of solid particles with intricate shapes and sizes. To address this…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
We develop and compare several analytical approximations for the polaron problem in finite-width, non-parabolic conduction bands. The main focus of the work is an extension of the Feynman variational method to a tight-binding lattice, where…
This paper concerns the well-posedness and uniform stabilization of the Petrovsky-Wave Nonlinear coupled system with strong damping. Existence of global weak solutions for this problem is established by using the Galerkin method. Meanwhile,…
The newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
We consider a coupled system of Navier-Stokes and Nernst-Planck equations, describing the evolution of the velocity and the concentration fields of dissolved constituents in an electrolyte solution. Motivated by recent applications in the…
In this paper the salient features of the Plane Wave Expansion (PWE) method and the mixed variational technique are combined for the fast eigenvalue computations of arbitrarily complex phononic unit cells. This is done by expanding the…
The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from a many-body starting point. However, while vdW-DF can…
We numerically simulate the two-dimensional inertial flow with the van der Waals effect in a straight periodic channel around the Poiseuille and Couette stationary states. Even though the flow remains laminar macroscopically, we observe…
The propagation of nonlinear electron- acoustic waves (EAWs) in an unmagnetized collision- less plasma system consisting of a cold electron fluid, superthermal hot electrons and stationary ions is investigated. A reductive perturbation…