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We introduce adaptive particle refinement for compressible smoothed particle hydrodynamics (SPH). SPH calculations have the natural advantage that resolution follows mass, but this is not always optimal. Our implementation allows the user…
A Coherent Perfect Absorber (CPA) exploits the interferometric nature of light to deposit all of a light field's incident energy into an otherwise weakly absorbing sample. The downside of this concept is that the necessary destructive…
We examine the reversible adsorption of hard spheres on a random site surface in which the adsorption sites are uniformly and randomly distributed on a plane. Each site can be occupied by one solute provided that the nearest occupied site…
We describe recursive unique projection-aggregation (RUPA) decoding and iterative unique projection-aggregation (IUPA) decoding of Reed-Muller (RM) codes, which remove non-unique projections from the recursive projection-aggregation (RPA)…
A recursive algorithm named Zero-point Attracting Projection (ZAP) is proposed recently for sparse signal reconstruction. Compared with the reference algorithms, ZAP demonstrates rather good performance in recovery precision and robustness.…
In this work, we consider the particle-hole random phase approximation (phRPA), an approximation to the correlation energy in electronic structure, and show that the phRPA energy of the H2 molecule correctly dissociates. That is, as the…
Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…
Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…
We discuss how two-photon absorption (TPA) of squeezed and coherent states of light can be detected in measurements of the transmitted light fields. Such measurements typically suffer from competing loss mechanisms such as experimental…
Molecular valves are becoming popular for potential biomedical applications. However, little is known concerning their performance in energy and environmental areas. Zeolite RHO shows unique pore deformations upon changes in hydration,…
We use the combination of configuration interaction and many-body perturbation theory method (CI+MBPT) to perform ab initio calculations the low-energy spectra of Cr II with high accuracy. It is found that second-order MBPT diagrams should…
A non-linear conjugate gradient optimization scheme is used to obtain excitation energies within the Random Phase Approximation (RPA). The solutions to the RPA eigenvalue equation are located through a variational characterization using a…
Monazite (CePO4) is widely used in U-Th-Pb geochronology due to its reliable age determinations, although isotopic disturbances often require nanoscale investigation to better understand the mechanisms at play. Atom Probe Tomography (APT)…
The discrete-dipole approximation (DDA) is a powerful method for calculating absorption and scattering by targets that have sizes smaller than or comparable to the wavelength of the incident radiation. We present a new prescription -- the…
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of…
Research has demonstrated that zeolite nucleation and growth can be controlled by fine-tuning chemical composition, temperature, and pressure, resulting in structures with diverse porosities and functionalities. Nevertheless, current energy…
Many experimental studies of protein deposition on solid surfaces involve alternating adsorption/desorption steps. In this paper, we investigate the effect of a desorption step (separating two adsorption steps) on the kinetics, the…
The rigorous coupled wave approach (RCWA) was implemented to investigate optical absorption in a triple-p-i-n-junction amorphous-silicon solar cell with a 2D metallic periodically corrugated backreflector (PCBR). Both total and useful…
Principal Component Analysis (PCA) has been widely used for dimensionality reduction and feature extraction. Robust PCA (RPCA), under different robust distance metrics, such as l1-norm and l2, p-norm, can deal with noise or outliers to some…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…