Related papers: Mixed-variational formulation for phononic band-st…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…
This paper introduces a generalised 3rd-order Spectral Representation Method for the simulation of multi-dimensional stochastic fields with asymmetric non-linearities. The simulated random fields satisfy a prescribed Power Spectrum and…
In this paper we describe an application of the finite difference method to obtain the transverse magnetic photonic band gap diagram of a photonic crystal. The strategy of this method is to formulate the Maxwell equations in finite…
We derive a simple formula for the width of a multi-channel resonance state. To this end, we use a deformed square-well potential and solve the coupled-channels equations. We obtain the $S$-matrix in the Breit-Wigner form, from which…
In this paper we present an efficient algorithm for bivariate interpolation, which is based on the use of the partition of unity method for constructing a global interpolant. It is obtained by combining local radial basis function…
Flexoelectricity, a coupling between strain gradients and electric polarization, has attracted significant interest due to its critical role in enhanced effects at small scales and its applicability across a diverse range of materials.…
In many time-harmonic electromagnetic wave problems, the considered geometry exhibits an axial symmetry. In this case, by exploiting a Fourier expansion along the azimuthal direction, fully three-dimensional (3D) calculations can be carried…
In this paper, we present a variational inference algorithm that decomposes a signal into multiple groups of related spectral lines. The spectral lines in each group are associated with a group parameter common to all spectral lines within…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
We develop primal and mixed variational formulations of transport phenomena on cell complexes with simple polytope connectivity. This framework addresses materials with internal structures comprising components of different topological…
A rigorous homogenization theory is derived to describe the effective admittivity of cell suspensions. A new formula is reported for dilute cases that gives the frequency-dependent effective admittivity with respect to the membrane…
Mixed membership models are an extension of finite mixture models, where each observation can partially belong to more than one mixture component. A probabilistic framework for mixed membership models of high-dimensional continuous data is…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
We propose and explore a new, general-purpose method for the implicit time integration of elastica. Key to our approach is the use of a mixed variational principle. In turn its finite element discretization leads to an efficient alternating…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…
The electronic structure of the conjugated polymer, polyaniline, has been studied by resonant and nonresonant X-ray emission spectroscopy using synchrotron radiation for the excitation. The measurements were made on polyaniline and a few…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…