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Multidimensional population balance models (PBMs) describe chemical and biological processes having a distribution over two or more intrinsic properties (such as size and age, or two independent spatial variables). The incorporation of…
Recent photometric and spectroscopic observations of the hybrid variable Gamma Pegasi (Handler et al. 2009, Handler 2009) revealed 6 frequencies of the SPB type and 8 of the Beta Cep type pulsations. Standard seismic models, which have been…
Model merging aims to combine multiple expert models into a more capable single model, offering benefits such as reduced storage and serving costs, improved generalization, and support for decentralized model development. Despite its…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We consider the impact of varying alpha_s choices (and scales) on each side of the so-called "matching scale" in MLM-matched matrix-element + parton-shower predictions of collider observables. We explain how inconsistent prescriptions can…
Obtaining sub-chemical accuracy (1 kJ mol${}^{-1}$) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. The perturbative triples correction to CCSD, CCSD(T),…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
Classical optimizers play a crucial role in determining the accuracy and convergence of variational quantum algorithms. In literature, many optimizers, each having its own architecture, have been employed expediently for different…
The relative root mean squared errors (RMSE) of nonparametric methods for spectral estimation is compared for microwave scattering data of plasma fluctuations. These methods reduce the variance of the periodogram estimate by averaging the…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
We develop a family of expanded mixed Multiscale Finite Element Methods (MsFEMs) and their hybridizations for second-order elliptic equations. This formulation expands the standard mixed Multiscale Finite Element formulation in the sense…
In this work the investigation of hadronic structures with the help of the harmonic quarks is prolonged. The harmonic quark model is good at describing the meson structures and the baryon excitations to resonances, in particular…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
The simulation of stochastic reaction-diffusion systems using fine-grained representations can become computationally prohibitive when particle numbers become large. If particle numbers are sufficiently high then it may be possible to…
Zero-difference balanced (ZDB) functions can be employed in many applications, e.g., optimal constant composition codes, optimal and perfect difference systems of sets, optimal frequency hopping sequences, etc. In this paper, two results…
We consider {\it small solutions} of a vibrating mechanical system with smooth non-linearities for which we provide an approximate solution by using a triple scale analysis; a rigorous proof of convergence of the triple scale method is…
We present results on the spectrum of B and D mesons including radial excitations and discuss the pseudoscalar decay constant. The results are obtained at beta=5.7 in the quenched approximation using NRQCD for the heavy quark. To study…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
In this work, we consider the modeling of signals that are almost, but not quite, harmonic, i.e., composed of sinusoids whose frequencies are close to being integer multiples of a common frequency. Typically, in applications, such signals…