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The discrete exterior calculus (DEC) is very promising, though not yet widely used, discretization method for photonic crystal (PC) waveguides. It can be seen as a generalization of the finite difference time domain (FDTD) method. The DEC enables efficient time evolution by construction and fits well for nonhomogeneous computational domains and obstacles of curved surfaces. These properties are typically present in applications of PC waveguides that are constructed as periodic structures of inhomogeneities in a computational domain. We present a two-dimensional DEC discretization for PC waveguides and demonstrate it with a selection of numerical experiments typical in the application area. We also make a numerical comparison of the method with the FDTD method that is a mainstream method for simulating PC structures. Numerical results demonstrate the advantages of the DEC method. peerReviewed

We present a systematic way to implement higher order Whitney forms in numerical methods based on discrete exterior calculus. Given a simplicial mesh, we first refine the mesh into smaller simplices which can be used to define higher order Whitney forms. Cochains on this refined mesh can then be interpolated using higher order Whitney forms. Hence, when the refined mesh is used with methods based on discrete exterior calculus, the solution can be expressed as a higher order Whitney form. We present algorithms for the three required steps: refining the mesh, solving the coefficients of the interpolant, and evaluating the interpolant at a given point. With our algorithms, the order of the Whitney forms one wishes to use can be given as a parameter so that the same code covers all orders, which is a significant improvement on previous implementations. Our algorithms are applicable with all methods in which the degrees of freedom are integrals over mesh simplices — that is, when the solution is a cochain on a simplicial mesh. They can also be used when one simply wishes to approximate differential forms in finite-dimensional spaces. Numerical examples validate the generality of our algorithms.

New high-performance computing (HPC) software designed for massively parallel computers with high-speed interconnects is presented to accelerate research into geometric formulations of solid mechanics based on discrete exterior calculus (DEC). DEC is a relatively new and entirely discrete approach being developed to model non-smooth material processes, forwhich continuum descriptions fail. Until now, progress has been slowed by limited HPC software. The tool presented herein integrates the DEC library ParaGEMS into the well-established parallel finite-element (FE) code ParaFEM, leveraging ParaFEM’s diverse IO routines, optimized solvers, and interfaces to third-party libraries. This is accomplished by interpreting FE elements, or their subdivision, as independent DEC simplicial complexes. The element-wise contribution to the global system matrix is then replaced with the DEC formalism, superimposing contributions from the dual mesh at element boundaries. The integrated tool is validated using five miniApps for scalar diffusion and linear elasticity on synthetic microstructures with emerging discontinuities, showing the performance for both continuum and discrete problems. Profiling indicates DEC calculations have excellent scaling and the solver achieves approximately 80% parallel efficiency using naïve partitioning on ~8000 cores with >135 million unknowns. The tool is now being used to develop DEC formulations of more complex phenomena, such as material nonlinearity and fracture.

The emergence of long-range order at low temperatures in atomistic systems with continuous symmetry is a fundamental, yet poorly understood phenomenon in Physics. To address this challenge we study a discrete microscopic model for an elastic crystal with dislocations in three dimensions, previously introduced by Ariza and Ortiz. The model is rich enough to support some realistic features of three-dimensional dislocation theory, most notably grains and the Read-Shockley law for grain boundaries, which we rigorously derive in a simple, explicit, geometry. We analyze the model at positive temperatures, in terms of a Gibbs distribution with energy function given by the Ariza-Ortiz Hamiltonian plus a contribution from the dislocation cores. Our main result is that the model exhibits long range positional order at low temperatures. The proof is based on the tools of discrete exterior calculus, together with cluster expansion techniques., 54 pages, 8 figures. Final version accepted for publication on JEMS. Compared to version v2: minor corrections and new latex format

It is an open question whether fluctuations at the Planck scale in a non-perturbative theory of quantum gravity behave in such a way that the resulting semi-classical geometry can be modelled by a space that admits (approximate) Killing symmetries. We have investigated whether the notion of approximate Killing vector fields is suitable to address this question in lattice theories of quantum gravity, such as (Causal) Dynamical Triangulations. We show that it is possible to construct quantum observables related to approximate Killing vector fields using the framework of Discrete Exterior Calculus. We have evaluated the expectation value of one particular choice of observable on three toy models of two-dimensional quantum gravity., 39 pages, 15 figures

A geometric method for analysis of elastic and elastic-plastic solids is proposed. It involves operators on naturally discrete domains representing a material’s microstructure, rather than the classical discretisation of domains for solving continuum boundary value problems. Discrete microstructures are considered as general cell complexes, which are circumcentre-dual to simplicial cell complexes. The proposed method uses the separation of the total deformation energy into volumetric and distortional parts as a base for introducing elastoplastic material behaviour. Volumetric parts are obtained directly from volume changes of dual cells, and the distortional parts are calculated from the distance changes between primal and dual nodes. First, it is demonstrated that the method can accurately reproduce the elastic behaviour of solids with Poisson’s ratios in the thermodynamically admissible range from -0.99 to 0.49. Further verification of the method is demonstrated by excellent agreement between analytical results and simulations of the elastic deformation of a beam subjected to a vertical displacement. Second, the Prandtl operator approach is used to simulate the behaviour of the solid during cyclic loading, considering its elastoplastic material properties. Results from simulations of cyclic behaviour during alternating and variable load histories are compared to expected macroscopic behaviour as further support to the applicability of the method to elastic-plastic problems.

We are concerned with a special class of discretizations of general linear transmission problems stated in the calculus of differential forms and posed on Rn. In the spirit of domain decomposition, we partition Rn= Ω ∪ Γ ∪ Ω +, Ω a bounded Lipschitz polyhedron, Γ : = ∂Ω , and Ω + unbounded. In Ω , we employ a mesh-based discrete co-chain model for differential forms, which includes schemes like finite element exterior calculus and discrete exterior calculus. In Ω +, we rely on a meshless Trefftz–Galerkin approach, i.e., we use special solutions of the homogeneous PDE as trial and test functions. Our key contribution is a unified way to couple the different discretizations across Γ. Based on the theory of discrete Hodge operators, we derive the resulting linear system of equations. As a concrete application, we discuss an eddy-current problem in frequency domain, for which we also give numerical results., Zeitschrift für angewandte Mathematik und Physik, 73, ISSN:1420-9039, ISSN:0044-2275

We present a geometric particle-in-cell (PIC) algorithm on unstructured meshes for studying electrostatic perturbations with frequency lower than electron gyrofrequency in magnetized plasmas. In this method, ions are treated as fully kinetic particles and electrons are described by the adiabatic response. The PIC method is derived from a discrete variational principle on unstructured meshes. To preserve the geometric structure of the system, the discrete variational principle requires that the electric field is interpolated using Whitney 1-forms, the charge is deposited using Whitney 0-forms and the electric field is computed by discrete exterior calculus. The algorithm has been applied to study the ion Bernstein wave (IBW) in two-dimensional magnetized plasmas. The simulated dispersion relations of the IBW in a rectangular region agree well with theoretical results. In a two-dimensional circular region with fixed boundary condition, the spectrum and eigenmode structures of the IBW are obtained from simulations. We compare the energy conservation property of the geometric PIC algorithm derived from the discrete variational principle with that of previous PIC methods on unstructured meshes. The comparison shows that the new PIC algorithm significantly improves the energy conservation property.

We present a compendium of Hodge decompositions of vector fields on tetrahedral meshes embedded in the 3D Euclidean space. After describing the foundations of the Hodge decomposition in the continuous setting, we describe how to implement a five-component orthogonal decomposition that generically splits, for a variety of boundary conditions, any given discrete vector field expressed as discrete differential forms into two potential fields, as well as three additional harmonic components that arise from the topology or boundary of the domain. The resulting decomposition is proper and mimetic, in the sense that the theoretical dualities on the kernel spaces of vector Laplacians valid in the continuous case (including correspondences to cohomology and homology groups) are exactly preserved in the discrete realm. Such a decomposition only involves simple linear algebra with symmetric matrices, and can thus serve as a basic computational tool for vector field analysis in graphics, electromagnetics, fluid dynamics and elasticity.

It is known that EIT inversion is an ill-posed problem, meaning that the solution is unstable if noise exists in the measured data. Generally, a regularization scheme is needed to alleviate the ill-posedness. In this work, a multiplicative regularization scheme is applied to EIT inversion. In this regularization scheme, a cost functional is constructed in which the data misfit functional is multiplied by a regularization factor, and no regularization parameter is needed. The regularization factor is based on the weighted \begin{document}$ L2 $\end{document} -norm favoring 'blocky' profiles in the reconstructed images. Gauss–Newton method is used to minimize the cost functional iteratively. In the implementation of the multiplicative regularization scheme, the spatial gradient and divergence need to be computed on triangular meshes. For this purpose, the discrete exterior calculus (DEC) theory is applied to formulate the related discrete operators. Numerical and experimental results show good anti-noise performance of the multiplicative regularization scheme in EIT inverse problem.

Constrained by the limitations of learning toolkits engineered for other applications, such as those in image processing, many mesh-based learning algorithms employ data flows that would be atypical from the perspective of conventional geometry processing. As an alternative, we present a technique for learning from meshes built from standard geometry processing modules and operations. We show that low-order eigenvalue/eigenvector computation from operators parameterized using discrete exterior calculus is amenable to efficient approximate backpropagation, yielding spectral per-element or per-mesh features with similar formulas to classical descriptors like the heat/wave kernel signatures. Our model uses few parameters, generalizes to high-resolution meshes, and exhibits performance and time complexity on par with past work., Accepted to SIGGRAPH 2021

A direct formulation of linear elasticity of cell complexes based on discrete exterior calculus is presented. The primary unknowns are displacements, represented by a primal vector-valued 0-cochain. Displacement differences and internal forces are represented by a primal vector-valued 1-cochain and a dual vector-valued 2-cochain, respectively. The macroscopic constitutive relation is enforced at primal 0-cells with the help of musical isomorphisms mapping cochains to smooth fields and vice versa. The balance of linear momentum is established at primal 0-cells. The governing equations are solved as a Poisson's equation with a non-local and non-diagonal material Hodge star. Numerical simulations of several classical problems with analytic solutions are presented to validate the formulation. Excellent agreement with known solutions is obtained. The formulation provides a method to calculate the relations between displacement differences and internal forces for any lattice structure, when the structure is required to follow a prescribed macroscopic elastic behaviour. This is also the first and critical step in developing formulations for dissipative processes in cell complexes.

Discrete mechanics is presented as an alternative to the equations of fluid mechanics, in particular to the Navier-Stokes equation. The derivation of the discrete equation of motion is built from the intuitions of Galileo, the principles of Galilean equivalence and relativity. Other more recent concepts such as the equivalence between mass and energy and the Helmholtz-Hodge decomposition complete the formal framework used to write a fundamental law of motion such as the conservation of accelerations, the intrinsic acceleration of the material medium, and the sum of the accelerations applied to it. The two scalar and vector potentials of the acceleration resulting from the decomposition into two contributions, to curl-free and to divergence-free, represent the energies per unit of mass of compression and shear. The solutions obtained by the incompressible Navier-Stokes equation and the discrete equation of motion are the same, with constant physical properties. This new formulation of the equation of motion makes it possible to significantly modify the treatment of surface discontinuities, thanks to the intrinsic properties established from the outset for a discrete geometrical description directly linked to the decomposition of acceleration. The treatment of the jump conditions of density, viscosity and capillary pressure is explained in order to understand the two-phase flows. The choice of the examples retained, mainly of the exact solutions of the continuous equations, serves to show that the treatment of the conditions of jumps does not affect the precision of the method of resolution., Comment: 34 pages, 29 figures

A discrete exterior calculus investigation of flow past a stationary cylinder of circular, triangular, or square cross section embedded on a spherical or cylindrical surface shows insignificant effect of the embedding surface curvature. The contributing parameters, such as the magnitude of the Gaussian curvature term relative to the magnitude of the viscous term around the cylinder and the effect of the geometrical constraint, are insignificant. Is the dynamics of the flow past bluff bodies universal?

Explicit structure-preserving geometric particle-in-cell (PIC) algorithm in curvilinear orthogonal coordinate systems is developed. The work reported represents a further development of the structure-preserving geometric PIC algorithm achieving the goal of practical applications in magnetic fusion research. The algorithm is constructed by discretizing the field theory for the system of charged particles and electromagnetic field using Whitney forms, discrete exterior calculus, and explicit non-canonical symplectic integration. In addition to the truncated infinitely dimensional symplectic structure, the algorithm preserves exactly many important physical symmetries and conservation laws, such as local energy conservation, gauge symmetry and the corresponding local charge conservation. As a result, the algorithm possesses the long-term accuracy and fidelity required for first-principles-based simulations of the multiscale tokamak physics. The algorithm has been implemented in the SymPIC code, which is designed for high-efficiency massively-parallel PIC simulations in modern clusters. The code has been applied to carry out whole-device 6D kinetic simulation studies of tokamak physics. A self-consistent kinetic steady state for fusion plasma in the tokamak geometry is numerically found with a predominately diagonal and anisotropic pressure tensor. The state also admits a steady-state sub-sonic ion flow in the range of 10 km s−1, agreeing with experimental observations and analytical calculations Kinetic ballooning instability in the self-consistent kinetic steady state is simulated. It is shown that high-n ballooning modes have larger growth rates than low-n global modes, and in the nonlinear phase the modes saturate approximately in 5 ion transit times at the 2% level by the E × B flow generated by the instability. These results are consistent with early and recent electromagnetic gyrokinetic simulations.

This article introduces a new and general construction of discrete Hodge operator in the context of Discrete Exterior Calculus (DEC). This discrete Hodge operator permits to circumvent the well-centeredness limitation on the mesh with the popular diagonal Hodge. It allows a dual mesh based on any interior point, such as the incenter or the barycenter. It opens the way towards mesh-optimized discrete Hodge operators. In the particular case of a well-centered triangulation, it reduces to the diagonal Hodge if the dual mesh is circumcentric. Based on an analytical development, this discrete Hodge does not make use of Whitney forms, and is exact on piecewise constant forms, whichever interior point is chosen for the construction of the dual mesh. Numerical tests oriented to the resolution of fluid mechanics problems and thermal transfer are carried out. Convergence on various types of mesh is investigated. Flat and non-flat domains are considered.

A conservative primitive variable discrete exterior calculus (DEC) discretization of the Navier-Stokes equations is performed. An existing DEC method (Mohamed, M. S., Hirani, A. N., Samtaney, R. (2016). Discrete exterior calculus discretization of incompressible Navier-Stokes equations over surface simplicial meshes. Journal of Computational Physics, 312, 175-191) is modified to this end, and is extended to include the energy-preserving time integration and the Coriolis force to enhance its applicability to investigate the late time behavior of flows on rotating surfaces, i.e., that of the planetary flows. The simulation experiments show second order accuracy of the scheme for the structured-triangular meshes, and first order accuracy for the otherwise unstructured meshes. The method exhibits second order kinetic energy relative error convergence rate with mesh size for inviscid flows. The test case of flow on a rotating sphere demonstrates that the method preserves the stationary state, and conserves the inviscid invariants over an extended period of time.

In this paper, the time domain Maxwell’s equations are solved using the discrete exterior calculus (DEC) formalism in the two-dimensional space. To truncate the computational domain, the complex frequency-shifted perfectly matched layer (CFS-PML) concept is applied to create a reflectionless artificial layer. The paper presents a new numerical procedure to easily implement the CFS-PML with curved inner boundary. In order to numerically realize the PML, in a simplicial mesh, this paper proposes to utilize the nearest neighbor algorithm to associate point sets to boundary points. The distance from points to the boundary curve defines the attenuation function inside the PML. The performance of the approach is assessed by measuring the reflection error for three numerical experiments.

Discrete exterior calculus (DEC) is a structure-preserving numerical framework for partial differential equations solution, particularly suitable for simplicial meshes. A longstanding and widespread assumption has been that DEC requires special (Delaunay) triangulations, which complicated the mesh generation process especially on curved surfaces. This paper presents numerical evidences demonstrating that this restriction is unnecessary. Convergence experiments are carried out for various physical problems using both Delaunay and non-Delaunay triangulations. Signed diagonal definition for the key DEC operator (Hodge star) is adopted. The errors converge as expected for all considered meshes and experiments. This relieves the DEC paradigm from unnecessary triangulation limitation.

Discrete exterior calculus (DEC) offers a coordinate–free discretization of exterior calculus especially suited for computations on curved spaces. In this work, we present an extended version of DEC on surface meshes formed by general polygons that bypasses the need for combinatorial subdivision and does not involve any dual mesh. At its core, our approach introduces a new polygonal wedge product that is compatible with the discrete exterior derivative in the sense that it satisfies the Leibniz product rule. Based on the discrete wedge product, we then derive a novel primal–to–primal Hodge star operator. Combining these three ‘basic operators’ we then define new discrete versions of the contraction operator and Lie derivative, codifferential and Laplace operator. We discuss the numerical convergence of each one of these proposed operators and compare them to existing DEC methods. Finally, we show simple applications of our operators on Helmholtz–Hodge decomposition, Laplacian surface fairing, and Lie advection of functions and vector fields on meshes formed by general polygons.

Our aim in this paper is to provide a theory of discrete Riemann surfaces based on quadrilateral cellular decompositions of Riemann surfaces together with their complex structure encoded by complex weights. Previous work, in particular of Mercat, mainly focused on real weights corresponding to quadrilateral cells having orthogonal diagonals. We discuss discrete coverings, discrete exterior calculus, and discrete Abelian integrals. Our presentation includes several new notions and results such as branched coverings of discrete Riemann surfaces, the discrete Riemann-Hurwitz Formula, double poles of discrete one-forms and double values of discrete meromorphic functions that enter the discrete Riemann-Roch Theorem, and a discrete Abel-Jacobi map., Comment: 35 pages, 9 figures. Minor corrections, new Figures 3, 5, 6, and 7

The collocated Lebedev grid has previously been proposed as an alternative to the Yee grid for electromagnetic finite-difference time-domain (FDTD) simulations. While it performs better in anisotropic media, it performs poorly in isotropic media because it is equivalent to four overlapping, uncoupled Yee grids. We propose to couple the four Yee grids and fix the Lebedev method using discrete exterior calculus (DEC) with higher-order Hodge duals. We find that higher-order Hodge duals do improve the performance of the Lebedev grid, but they also improve the Yee grid by a similar amount. The effectiveness of coupling overlapping Yee grids with a higher-order Hodge dual is thus questionable. However, the theoretical foundations developed to derive these methods may be of interest in other problems.

Biological macromolecules have intricate structures that underpin their biological functions. Understanding their structure-function relationships remains a challenge due to their structural complexity and functional variability. Although de Rham-Hodge theory, a landmark of twentieth-century mathematics, has had a tremendous impact on mathematics and physics, it has not been devised for macromolecular modeling and analysis. In this work, we introduce de Rham-Hodge theory as a unified paradigm for analyzing the geometry, topology, flexibility, and Hodge mode analysis of biological macromolecules. Geometric characteristics and topological invariants are obtained either from the Helmholtz-Hodge decomposition of the scalar, vector, and/or tensor fields of a macromolecule or from the spectral analysis of various Laplace-de Rham operators defined on the molecular manifolds. We propose Laplace-de Rham spectral-based models for predicting macromolecular flexibility. We further construct a Laplace-de Rham-Helfrich operator for revealing cryo-EM natural frequencies. Extensive experiments are carried out to demonstrate that the proposed de Rham-Hodge paradigm is one of the most versatile tools for the multiscale modeling and analysis of biological macromolecules and subcellular organelles. Accurate, reliable, and topological structure-preserving algorithms for implementing discrete exterior calculus (DEC) have been developed to facilitate the aforementioned modeling and analysis of biological macromolecules. The proposed de Rham-Hodge paradigm has potential applications to subcellular organelles and the structure construction from medium- or low-resolution cryo-EM maps, and functional predictions from massive biomolecular datasets.

This work is thought as an operative guide to discrete exterior calculus (DEC), but at the same time with a rigorous exposition. We present a version of (DEC) on cubic cell, defining it for discrete manifolds. An example of how it works, it is done on the discrete torus, where usual Gauss and Stokes theorems are recovered., A didactic guide for ArXiv, intended to make more clear the treatment between the algebraic topology literature and the numerical one

Numerous tasks in imaging and vision can be formulated as variational problems over vector-valued maps. We approach the relaxation and convexification of such vectorial variational problems via a lifting to the space of currents. To that end, we recall that functionals with polyconvex Lagrangians can be reparametrized as convex one-homogeneous functionals on the graph of the function. This leads to an equivalent shape optimization problem over oriented surfaces in the product space of domain and codomain. A convex formulation is then obtained by relaxing the search space from oriented surfaces to more general currents. We propose a discretization of the resulting infinite-dimensional optimization problem using Whitney forms, which also generalizes recent "sublabel-accurate" multilabeling approaches., Oral presentation at CVPR 2019

Objective: The multiplicative regularization scheme is applied to three-dimensional electrical impedance tomography (EIT) image reconstruction problem to alleviate its ill-posedness. Methods: A cost functional is constructed by multiplying the data misfit functional with the regularization functional. The regularization functional is based on a weighted $L^2$ -norm with the edge-preserving characteristic. Gauss–Newton method is used to minimize the cost functional. A method based on the discrete exterior calculus (DEC) theory is introduced to formulate the discrete gradient and divergence operators related to the regularization on unstructured meshes. Results: Both numerical and experimental results show good reconstruction accuracy and anti-noise performance of the algorithm. The reconstruction results using human thoracic data show promising applications in thorax imaging. Conclusion: The multiplicative regularization can be applied to EIT image reconstruction with promising applications in thorax imaging. Significance: In the multiplicative regularization scheme, there is no need to set an artificial regularization parameter in the cost functional. This helps to reduce the workload related to choosing a regularization parameter which may require expertise and many numerical experiments. The DEC-based method provides a systematic and rigorous way to formulate operators on unstructured meshes. This may help EIT image reconstructions using regularizations imposing structural or spatial constraints.

Fractional partial differential equations (FDEs) are used to describe phenomena that involve a "non-local" or "long-range" interaction of some kind. Accurate and practical numerical approximation of their solutions is challenging due to the dense matrices arising from standard discretization procedures. In this paper, we begin to extend the well-established computational toolkit of Discrete Exterior Calculus (DEC) to the fractional setting, focusing on proper discretization of the fractional derivative. We define a Caputo-like fractional discrete derivative, in terms of the standard discrete exterior derivative operator from DEC, weighted by a measure of distance between $p$-simplices in a simplicial complex. We discuss key theoretical properties of the fractional discrete derivative and compare it to the continuous fractional derivative via a series of numerical experiments., Comment: 18 pages, 11 figures. Work is to be presented at Solid and Physical Modeling 2019