Related papers: The modified quasichemical model in the Distinguis…
The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…
Multivariate orthogonal polynomials in $D$ real dimensions are considered from the perspective of the Cholesky factorization of a moment matrix. The approach allows for the construction of corresponding multivariate orthogonal polynomials,…
This paper proposes a higher-order multiscale computational method for nonlinear thermo-electric coupling problems of composite structures, which possess temperature-dependent material properties and nonlinear Joule heating. The innovative…
In this brief, we discuss the implementation of a third order semi-implicit differentiator as a complement of the recent work by the author that proposes an interconnected semi-implicit Euler double differentiators algorithm through Taylor…
Interpolation methods for nonlinear finite element discretizations are commonly used to eliminate the computational costs associated with the repeated assembly of the nonlinear systems. While the group finite element formulation…
The PMCHWT integral equation enables the modelling of scattering of time-harmonic fields by penetrable, piecewise homogeneous, systems. They have been generalised to include the modelling of composite systems that may contain junctions,…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
The self-consistent quasiparticle RPA (SCQRPA) is constructed to study the effects of fluctuations on pairing properties in nuclei at finite temperature and z-projection M of angular momentum. Particle-number projection (PNP) is taken into…
In this paper we construct nonlinear partial differential equations in more than 3 independent variables, possessing a manifold of analytic solutions with high, but not full, dimensionality. For this reason we call them ``partially…
We present a simple extension of the semi-classical model for a two-level system in a cavity, in order to incorporate multiple polarized transitions, such as those appearing in neutral and charged quantum dots (QDs), and two nondegenerate…
When methods of moments are used for identification of power spectral densities, a model is matched to estimated second order statistics such as, e.g., covariance estimates. If the estimates are good there is an infinite family of power…
A high-order accurate adjoint-based optimization framework is presented for unsteady multiphysics problems. The fully discrete adjoint solver relies on the high-order, linearly stable, partitioned solver introduced in [1], where different…
We study low-dimensional quantum systems with analytical and computational methods. Firstly, the one-dimensional extended $t$-$V$ model of fermions with interactions of a finite range is investigated. The model exhibits a phase transition…
Mixup refers to interpolation-based data augmentation, originally motivated as a way to go beyond empirical risk minimization (ERM). Its extensions mostly focus on the definition of interpolation and the space (input or feature) where it…
A new model for a colloidal size-asymmetric binary mixture is proposed: The Square-Shoulder-Asakura-Oosawa. This belongs to the larger class of non-additive hard-spheres models and has the property that its effective pair formulation is…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
The multicomponent oxide solid solution is a versatile platform to tune the delicate balance between competing spin, charge, orbital, and lattice degrees of freedom for materials design and discovery. The development of compositionally…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
In this paper, we present splitting algorithms to solve multicomponent transport models with Maxwell-Stefan-diffusion approaches. The multicomponent models are related to transport problems, while we consider plasma processes, in which the…
This paper studies liquid-model systems with almost identical constant-potential-energy hypersurfaces. We simulated continuous interpolations between such systems, specifically between the Lennard-Jones (LJ), Weeks-Chandler-Andersen (WCA),…