Finite size scaling for quantum criticality using the finite-element method

Finite size scaling for the Schr\"{o}dinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using a systematic expansion with global basis-type functions. Recently, the finite element method was shown to be a powerful numerical method for ab initio electronic structure calculations with a variable real-space resolution. In this work, we demonstrate how to obtain quantum critical parameters by combining the finite element method (FEM) with finite size scaling (FSS) using different ab initio approximations and exact formulations. The critical parameters could be atomic nuclear charges, internuclear distances, electron density, disorder, lattice structure, and external fields for stability of atomic, molecular systems and quantum phase transitions of extended systems. To illustrate the effectiveness of this approach we provide detailed calculations of applying FEM to approximate solutions for the two-electron atom with varying nuclear charge; these include Hartree-Fock, density functional theory under the local density approximation, and an "exact"' formulation using FEM. We then use the FSS approach to determine its critical nuclear charge for stability; here, the size of the system is related to the number of elements used in the calculations. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that it is possible to combine finite size scaling with the finite-element method by using ab initio calculations to obtain quantum critical parameters. The combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems.Comment: 15 pages, 19 figures, revision based on suggestions by referee, accepted in Phys. Rev.

Symbolic-Numeric Algorithms for Computer Analysis of Spheroidal Quantum Dot Models

A computation scheme for solving elliptic boundary value problems with axially symmetric confining potentials using different sets of one-parameter basis functions is presented. The efficiency of the proposed symbolic-numerical algorithms implemented in Maple is shown by examples of spheroidal quantum dot models, for which energy spectra and eigenfunctions versus the spheroid aspect ratio were calculated within the conventional effective mass approximation. Critical values of the aspect ratio, at which the discrete spectrum of models with finite-wall potentials is transformed into a continuous one in strong dimensional quantization regime, were revealed using the exact and adiabatic classifications.Comment: 6 figures, Submitted to Proc. of The 12th International Workshop on Computer Algebra in Scientific Computing (CASC 2010) Tsakhkadzor, Armenia, September 5 - 12, 201

Three real-space discretization techniques in electronic structure calculations

A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various types of finite-elements and wavelets. This paper reports on the results of several code development projects that approach problems related to the electronic structure using these three different discretization methods. We review the ideas behind these methods, give examples of their applications, and discuss their similarities and differences.Comment: 39 pages, 10 figures, accepted to a special issue of "physica status solidi (b) - basic solid state physics" devoted to the CECAM workshop "State of the art developments and perspectives of real-space electronic structure techniques in condensed matter and molecular physics". v2: Minor stylistic and typographical changes, partly inspired by referee comment

A stabilized finite element method for the mixed wave equation in an ALE framework with application to diphthong production

The archived file is not the final published version of the article. © (2016) S. Hirzel Verlag/European Acoustics Association The definitive publisher-authenticated version is available online at http://www.ingentaconnect.com/contentone/dav/aaua/2016/00000102/00000001/art00012 Readers must contact the publisher for reprint or permission to use the material in any form.Working with the wave equation in mixed rather than irreducible form allows one to directly account for both, the acoustic pressure field and the acoustic particle velocity field. Indeed, this becomes the natural option in many problems, such as those involving waves propagating in moving domains, because the equations can easily be set in an arbitrary Lagrangian-Eulerian (ALE) frame of reference. Yet, when attempting a standard Galerkin finite element solution (FEM) for them, it turns out that an inf-sup compatibility constraint has to be satisfied, which prevents from using equal interpolations for the approximated acoustic pressure and velocity fields. In this work it is proposed to resort to a subgrid scale stabilization strategy to circumvent this condition and thus facilitate code implementation. As a possible application, we address the generation of diphthongs in voice production.Peer ReviewedPostprint (author's final draft

Dynamic homogenisation of Maxwell’s equations with applications to photonic crystals and localised waveforms on gratings

A two-scale asymptotic theory is developed to generate continuum equations that model the macroscopic be- haviour of electromagnetic waves in periodic photonic structures when the wavelength is not necessarily long relative to the periodic cell dimensions; potentially highly-oscillatory short-scale detail is encapsulated through integrated quantities. The resulting equations include tensors that represent effective refractive indices near band edge frequencies along all principal axes directions, and these govern scalar functions providing long-scale mod- ulation of short-scale Bloch eigenstates, which can be used to predict the propagation of waves at frequencies outside of the long wavelength regime; these results are outside of the remit of typical homogenisation schemes. The theory we develop is applied to two topical examples, the first being the case of aligned dielectric cylin- ders, which has great importance in modelling photonic crystal fibres. Results of the asymptotic theory are veri- fied against numerical simulations by comparing photonic band diagrams and evanescent decay rates for guided modes. The second example is the propagation of electromagnetic waves localised within a planar array of di- electric spheres; at certain frequencies strongly directional propagation is observed, commonly described as dy- namic anisotropy. Computationally this is a challenging three-dimensional calculation, which we perform, and then demonstrate that the asymptotic theory captures the effect, giving highly accurate qualitative and quantitative comparisons as well as providing interpretation for the underlying change from elliptic to hyperbolic behaviour

An efficient implementation of an implicit FEM scheme for fractional-in-space reaction-diffusion equations

Fractional differential equations are becoming increasingly used as a modelling tool for processes with anomalous diffusion or spatial heterogeneity. However, the presence of a fractional differential operator causes memory (time fractional) or nonlocality (space fractional) issues, which impose a number of computational constraints. In this paper we develop efficient, scalable techniques for solving fractional-in-space reaction diffusion equations using the finite element method on both structured and unstructured grids, and robust techniques for computing the fractional power of a matrix times a vector. Our approach is show-cased by solving the fractional Fisher and fractional Allen-Cahn reaction-diffusion equations in two and three spatial dimensions, and analysing the speed of the travelling wave and size of the interface in terms of the fractional power of the underlying Laplacian operator