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We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
The phase behavior of hard superballs is examined using molecular dynamics within a deformable periodic simulation box. A superball's interior is defined by the inequality $|x|^{2q} + |y|^{2q} + |z|^{2q} \leq 1$, which provides a versatile…
We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…
The atomic dipole polarizability, $\alpha$, and the van der Waals (vdW) radius, $R_{\rm vdW}$, are two key quantities to describe vdW interactions between atoms in molecules and materials. Until now, they have been determined independently…
When approximating a function that depends on a parameter, one encounters many practical examples where linear interpolation or linear approximation with respect to the parameters prove ineffective. This is particularly true for responses…
A quantum particle can be localized in a disordered potential, the effect known as Anderson localization. In such a system, correlations of wave functions at very close energies may be described, due to Mott, in terms of a hybridization of…
We propose a generalized formula for calculating the dipole polarizability of spherical multilayer nanoshells (MNSs) within the long-wavelength approximation (LWA). Given a MNS with a finite number of concentric layers, radii, and…
Dispersion relation reflects the dependence of wave frequency on its wave vector when the wave passes through certain material. It demonstrates the properties of this material and thus it is critical. However, dispersion relation…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
Spline interpolation has been used in several applications due to its favorable properties regarding smoothness and accuracy of the interpolant. However, when there exists a discontinuity or a steep gradient in the data, some artifacts can…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
An exploratory study of two-particle wave function is carried out with a four dimensional simple model. The wave functions not only for two-particle ground and first excited states but also for an unstable state are calculated from three-…
Acoustic waves are dissipated when they pass through bubbly media. Dissipation by bubbles takes place through thermal damping (Td), radiation damping (Rd) and damping due to the friction of the liquid (Ld) and friction of the coating (Cd).…
Recent advances in experiment and theory suggest that superfluid $^3$He under planar confinement may form a pair density wave (PDW) whereby superfluid and crystalline orders coexist. While a natural candidate for this phase is a…
Theories for the effective polarisability of a small particle in a medium are presented using different levels of approximation: we consider the virtual cavity, real cavity and the hard-sphere models as well as a continuous interpolation of…
Singular and oscillatory functions feature in numerous applications. The high-accuracy approximation of such functions shall greatly help us develop high-order methods for solving applied mathematics problems. This paper demonstrates that…
A prescription is presented for the interpolation between multi-dimensional distribution templates based on one or multiple model parameters. The technique uses a linear combination of templates, each created using fixed values of the…
This paper describes magnetospheric waves of very long wavelength in thin magnetic filaments. We consider an average magnetospheric configuration with zero ionospheric conductance and calculate waves using two different formulations:…
The Partition function of two Hard Spheres in a Hard Wall Pore is studied appealing to a graph representation. The exact evaluation of the canonical partition function, and the one-body distribution function, in three different shaped pores…
Solutions of the boundary-value problem for electromagnetic waves guided by a layer of a homogeneous and isotropic (metal or dielectric) material sandwiched between a structurally chiral material (SCM) and a periodically multi-layered…