Related papers: Efficient and accurate description of adsorption i…
The discrete-dipole approximation (DDA) is a flexible technique for computing scattering and absorption by targets of arbitrary geometry. In this paper we perform systematic study of various non-stationary iterative (conjugate gradient)…
This paper investigates water sorption and dehydration of a model synthetic clay (Laponite) and highlights the large differences with natural clays (montmorillonite, hectorite) belonging to smectite family of structure and composition.…
Near perfect infrared light absorption at multi-spectral wavelengths has been experimentally demonstrated by using multiplexed metal square plasmon resonance structures. Optical power absorption over 95% has been observed in dual-band…
The matrix equations of the random-phase approximation (RPA) are derived for the point-coupling Lagrangian of the relativistic mean-field (RMF) model. Fully consistent RMF plus (quasiparticle) RPA illustrative calculations of the isoscalar…
We study a $d=2$ discrete solid--on--solid model of complete wetting of a rough substrate with random self--affine boundary, having roughness exponent $\zeta_s$. A suitable transfer matrix approach allows to discuss adsorption isotherms, as…
We devise a theory of x-ray absorption by symmetric-top molecules which are aligned by an intense optical laser. Initially, the density matrix of the system is composed of the electronic ground state of the molecules and a thermal ensemble…
The aim of this letter is to introduce a new method to analyze the local basis set superposition error (LBSSE) using local counterpoise corrections (CP) in order to converge a basis set for a given compound. Using this approach, we are able…
We studied polyelectrolyte adsorption on a repulsive charged surface by scaling analysis. At low ionic strength and low surface charge density in which a single polyelectrolyte is able to be adsorbed onto the surface, different regimes in…
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the…
Adsorption of tetramer built of four identical spheres was studied numerically using the Random Sequential Adsorption (RSA) algorithm. Tetramers were adsorbed on a two dimensional, flat and homogeneous surface. Two different models of the…
We develop a novel and powerful method of exactly calculating various transport characteristics of waves in one-dimensional random media with (or without) coherent absorption or amplification. Using the method, we compute the probability…
Results from four different approximations to the phonon-assisted quantum adsorption rate for cold atoms on a 2D material are compared and contrasted: (1) a loop expansion (LE) based on the atom-phonon coupling, (2) non-crossing…
I derive precise results for absorbing-state phase transitions using exact (numerically determined) quasistationary probability distributions for small systems. Analysis of the contact process on rings of 23 or fewer sites yields critical…
Kinetics of random sequential adsorption (RSA) of spheres on flat, two-dimensional surfaces is governed by a power law with exponent $-1/2$. The study has shown that for RSA of nearly spherically symmetric particles this exponent is $-1/3$,…
It is essential to find solar predictive methods to massively insert renewable energies on the electrical distribution grid. The goal of this study is to find the best methodology allowing predicting with high accuracy the hourly global…
Several approaches to photonuclear reactions, based on the time-dependent density-functional theory, have been developed recently. The standard linearization leads to the random-phase approximation (RPA) or the quasiparticle-random-phase…
The self-consistent random phase approximation (RPA) based on a correlated realistic nucleon-nucleon interaction is used to evaluate correlation energies in closed-shell nuclei beyond the Hartree-Fock level. The relevance of contributions…
We study by Monte Carlo computer simulations random sequential adsorption (RSA) with diffusional relaxation, of lattice hard squares in two dimensions. While for RSA without diffusion the coverage approaches its maximum jamming value…
We determine the correlation energy of BN, SiO$_2$ and ice polymorphs employing a recently developed RPAx (random phase approximation with exchange) approach. The RPAx provides larger and more accurate polarizabilities as compared to the…
Accurate estimation of water relative permeability has been of great interest in various research areas because of its broad applications in soil physics and hydrology as well as oil and gas production and recovery. Critical path analysis…