Related papers: Approximation of anisotropic pair potentials using…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
In this work, we study superconvergence properties for some high-order orthogonal polynomial interpolations.The results are two-folds: When interpolating function values, we identify those points where the first and second derivatives of…
The Modified Quasichemcial Model in the Distinguishable-Pair Approximation (MQMDPA) for manifold short-range orders in liquids has been successfully extended to multicomponent solutions. The extension is conducted by means of the…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
The techniques for polynomial interpolation and Gaussian quadrature are generalized to matrix-valued functions. It is shown how the zeros and rootvectors of matrix orthonormal polynomials can be used to get a quadrature formula with the…
Using detailed exact results on pair-correlation functions of Z-invariant Ising models, we can write and run algorithms of polynomial complexity to obtain wavevector-dependent susceptibilities for a variety of Ising systems. Reviewing…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
A general strategy for the realization of electric and magnetic quasi-trapped modes located at the same spectral position is presented. This strategy's application makes it possible to design metasurfaces allowing switching between the…
The interlayer magnetoresistance of a quasi-two-dimensional layered metal with a d-wave pseudogap is calculated semiclassically. An expression for the interlayer resistivity as a function of the strength and direction of the magnetic field,…
Anisotropic electron-phonon interaction is shown to lead to the anisotropic polaron effect. The resulting anisotropy of the polaron band is an exponential function of the electron-phonon coupling and might be as big as $10^3$. This also…
We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…
We study measures and point configurations optimizing energies based on multivariate potentials. The emphasis is put on potentials defined by geometric characteristics of sets of points, which serve as multi-input generalizations of the…
Interaction of particles of many systems can be effectively approximated by multiscale interaction potentials. Such potentials are widely used for investigation of colloidal systems and colloid-polymer mixtures, complex liquids (for…
This article is devoted to nonlinear approximation and estimation via piecewise polynomials built on partitions into dyadic rectangles. The approximation rate is studied over possibly inhomogeneous and anisotropic smoothness classes that…
The paper deals with a special filtered approximation method, which originates interpolation polynomials at Chebyshev zeros by using de la Vall\'ee Poussin filters. These polynomials can be an useful device for many theoretical and…
One of the most challenging and frequently arising problems in many areas of science is to find solutions of a system of multivariate nonlinear equations. There are several numerical methods that can find many (or all if the system is small…
We implement extensive computer simulations to investigate the hysteresis characteristics in the ordered arrays ($l^{}_x\times l^{}_y$) of magnetic nanoparticles as a function of aspect ratio $A^{}_r=l^{}_y/l^{}_x$, dipolar interaction…
We extend the univariate Newton interpolation algorithm to arbitrary spatial dimensions and for any choice of downward-closed polynomial space, while preserving its quadratic runtime and linear storage cost. The generalisation supports any…
If particles interact according to isotropic pair potentials that favor multiple length scales, in principle a large variety of different complex structures can be achieved by self-assembly. We present, motivate, and discuss a conjecture…