Related papers: Efficient and accurate description of adsorption i…
The Random Phase Approximation (RPA) is a widely employed post Hartree-Fock or DFT method, capable of capturing van der Waal interactions and other dynamic correlation effects at relatively low costs of $\mathcal O(N^3)$ in time and…
Atom probe tomography (APT) is a 3D analysis technique that offers unique chemical accuracy and sensitivity with sub-nanometer spatial resolution. Recently, there is an increasing interest in the application of APT to complex oxides…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
We enumerate all local minima of the energy landscape for model rigid adsorbates characterized by three or four equivalent binding sites (e.g., thiol groups) on a close-packed (111) surface of a face-centered-cubic crystal. We show that the…
Sub-resolution porosity (SRP) is an ubiquitous, yet often ignored, feature in Digital Rock Physics. It embodies the trade-off between image resolution and field-of-view, and it is a direct result of choosing an imaging resolution that is…
By means of the in situ electrokinetic assessment of aqueous particles in conjunction with the addition of anionic adsorbates, we develop and examine a new approach to the scalable characterization of the specific accessible surface area of…
The absorption properties of a metaporous material made of non-resonant simple shape three-dimensional inclusions (cube, cylinder, sphere, cone and torus) embedded in a rigidly backed rigid frame porous material is studied. A nearly total…
We study a generalized two-species model on a ring. The original model [1] describes ordinary particles hopping exclusively in one direction in the presence of an impurity. The impurity hops with a rate different from that of ordinary…
In this work, we theoretically find that coherent perfect absorption (CPA) and laser modes can be realized in a two-dimensional cylindrical structure composed of conjugate metamaterials (CMs). The required phase factors of CMs for achieving…
The objective of this work is to study the applicability of various Machine Learning algorithms for prediction of some rock properties which geoscientists usually define due to special lab analysis. We demonstrate that these special…
Absorption imaging is a commonly adopted method to acquire, with high temporal resolution, spatial information on a partially transparent object. It relies on the interference between a probe beam and the coherent response of the object. In…
The accuracy of calculations of atomic Rydberg excitations cannot be judged by the usual measures, such as mean unsigned errors of many transitions. We show how to use quantum defect theory to (a) separate errors due to approximate…
We discuss two important techniques, series expansion and Monte Carlo simulation, for random sequential adsorption study. Random sequential adsorption is an idealization for surface deposition where the time scale of particle relaxation is…
Rabi frequencies for multiphoton absorption by atoms or molecules that can be characterized as two- or three-level systems are obtained in the cases of single and double laser perturbations. If the ambiguity in the origin of absolute energy…
We developed an efficient active-space particle-particle random phase approximation (ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular systems. The active-space ppRPA approach constrains both indexes in…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…
Fast and inexpensive characterization of materials properties is a key element to discover novel functional materials. In this work, we suggest an approach employing three classes of Bayesian machine learning (ML) models to correlate…
The first theoretical study of a dimer's adsorption process at homogenous surface is presented. By using the RSA algorithm, we show example monolayers, discuss estimations of random jamming coverage and measure the surface blocking…