Related papers: Efficient and accurate description of adsorption i…
The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space for these materials is wide, while existing molecular…
Non-Hermitian photonic systems capable of perfectly absorbing incident radiation recently attracted much attention both because fundamentally they correspond to an exotic scattering phenomenon (a real-valued scattering matrix zero) and…
We present a comprehensive study of two single-reference approaches to singlet biradicaloids. These two approaches are based on the recently developed regularized orbital-optimized M{\o}ller-Plesset method ($\kappa$-OOMP2). The first…
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and…
Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…
The adsorption of a single multi-block $AB$-copolymer on a solid planar substrate is investigated by means of computer simulations and scaling analysis. It is shown that the problem can be mapped onto an effective homopolymer adsorption…
Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the Random Phase Approximation (RPA) correlation…
The goal of random sequential adsorption (RSA), a time-dependent packing method, is to create a regular or asymmetric covering of an empty space that can fit in the allocated space without overlapping. The density of coverage tends to reach…
Optimal mechanical impact absorbers are reusable and exhibit high specific energy absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such as zeolitic imidazolate frameworks (ZIFs), presents an attractive…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
Random sequential adsorption (RSA) of polymer, modeled as a chain of identical spheres, is systematically studied. In order to control precisely anisotropy and number of degrees of freedom, two different kinds of polymers are used. In the…
An efficient algorithm for random sequential adsorption of hard discs in two dimensions is implemented. A precise value for the coverage is obtained: theta(infty) = 0.547069. The asymptotic law theta(t) = theta(infty) - ct^{-1/2} is…
The consistency condition is tested within the particle-particle random-phase approximation (RPA), renormalized RPA (RRPA) and the self-consistent RPA (SCRPA) making use of the Richardson model of pairing. The two-particle separation energy…
Standard density functionals without van der Waals interactions yield an unsatisfactory description of ice phases, specifically, high density phases occurring under pressure are too unstable compared to the common low density phase I$_h$…
The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…