Convergence rates of the DPG method with reduced test space degree

This paper presents a duality theorem of the Aubin-Nitsche type for discontinuous Petrov Galerkin (DPG) methods. This explains the numerically observed higher convergence rates in weaker norms. Considering the specific example of the mild-weak (or primal) DPG method for the Laplace equation, two further results are obtained. First, the DPG method continues to be solvable even when the test space degree is reduced, provided it is odd. Second, a non-conforming method of analysis is developed to explain the numerically observed convergence rates for a test space of reduced degree

Stabilization in relation to wavenumber in HDG methods

Simulation of wave propagation through complex media relies on proper understanding of the properties of numerical methods when the wavenumber is real and complex. Numerical methods of the Hybrid Discontinuous Galerkin (HDG) type are considered for simulating waves that satisfy the Helmholtz and Maxwell equations. It is shown that these methods, when wrongly used, give rise to singular systems for complex wavenumbers. A sufficient condition on the HDG stabilization parameter for guaranteeing unique solvability of the numerical HDG system, both for Helmholtz and Maxwell systems, is obtained for complex wavenumbers. For real wavenumbers, results from a dispersion analysis are presented. An asymptotic expansion of the dispersion relation, as the number of mesh elements per wave increase, reveal that some choices of the stabilization parameter are better than others. To summarize the findings, there are values of the HDG stabilization parameter that will cause the HDG method to fail for complex wavenumbers. However, this failure is remedied if the real part of the stabilization parameter has the opposite sign of the imaginary part of the wavenumber. When the wavenumber is real, values of the stabilization parameter that asymptotically minimize the HDG wavenumber errors are found on the imaginary axis. Finally, a dispersion analysis of the mixed hybrid Raviart-Thomas method showed that its wavenumber errors are an order smaller than those of the HDG method

Electronic structure of Fe and magnetism in the 3d/5d3d/5d double perovskites Ca2_2FeReO6_6 and Ba2_2FeReO6_6

The Fe electronic structure and magnetism in (i) monoclinic Ca$_2$FeReO$_6$ with a metal-insulator transition at $T_{MI} \sim 140$ K and (ii) quasi-cubic half-metallic Ba$_2$FeReO$_6$ ceramic double perovskites are probed by soft x-ray absorption spectroscopy (XAS) and magnetic circular dichroism (XMCD). These materials show distinct Fe $L_{2,3}$ XAS and XMCD spectra, which are primarily associated with their different average Fe oxidation states (close to Fe$^{3+}$ for Ca$_2$FeReO$_6$ and intermediate between Fe$^{2+}$ and Fe$^{3+}$ for Ba$_2$FeReO$_6$) despite being related by an isoelectronic (Ca$^{2+}$/Ba$^{2+}$) substitution. For Ca$_2$FeReO$_6$, the powder-averaged Fe spin moment along the field direction ($B = 5$ T), as probed by the XMCD experiment, is strongly reduced in comparison with the spontaneous Fe moment previously obtained by neutron diffraction, consistent with a scenario where the magnetic moments are constrained to remain within an easy plane. For $B=1$ T, the unsaturated XMCD signal is reduced below $T_{MI}$ consistent with a magnetic transition to an easy-axis state that further reduces the powder-averaged magnetization in the field direction. For Ba$_2$FeReO$_6$, the field-aligned Fe spins are larger than for Ca$_2$FeReO$_6$ ($B=5$ T) and the temperature dependence of the Fe magnetic moment is consistent with the magnetic ordering transition at $T_C^{Ba} = 305$ K. Our results illustrate the dramatic influence of the specific spin-orbital configuration of Re $5d$ electrons on the Fe $3d$ local magnetism of these Fe/Re double perovskites.Comment: 7 pages, 3 figure

Evolution of entanglement spectra under generic quantum dynamics

We characterize the early stages of the approach to equilibrium in isolated quantum systems through the evolution of the entanglement spectrum. We find that the entanglement spectrum of a subsystem evolves with at least three distinct timescales. First, on an o(1) timescale, independent of system or subsystem size and the details of the dynamics, the entanglement spectrum develops nearest-neighbor level repulsion. The second timescale sets in when the light-cone has traversed the subsystem. Between these two times, the density of states of the reduced density matrix takes a universal, scale-free 1/f form; thus, random-matrix theory captures the local statistics of the entanglement spectrum but not its global structure. The third time scale is that on which the entanglement saturates; this occurs well after the light-cone traverses the subsystem. Between the second and third times, the entanglement spectrum compresses to its thermal Marchenko-Pastur form. These features hold for chaotic Hamiltonian and Floquet dynamics as well as a range of quantum circuit models.Comment: 12 pages, 15 figure

Quest for new materials: Inorganic chemistry plays a crucial role

There is an endless quest for new materials to meet the demands of advancing technology. Thus, we need new magnetic and metallic/semiconducting materials for spintronics, new low-loss dielectrics for telecommunication, new multi-ferroic materials that combine both ferroelectricity and ferromagnetism for memory devices, new piezoelectrics that do not contain lead, new lithium containing solids for application as cathode/anode/electrolyte in lithium batteries, hydrogen storage materials for mobile/transport applications and catalyst materials that can convert, for example, methane to higher hydrocarbons, and the list is endless! Fortunately for us, chemistry - inorganic chemistry in particular - plays a crucial role in this quest. Most of the functional materials mentioned above are inorganic non-molecular solids, while much of the conventional inorganic chemistry deals with isolated molecules or molecular solids. Even so, the basic concepts that we learn in inorganic chemistry, for example, acidity/basicity, oxidation/reduction (potentials), crystal field theory, low spin-high spin/inner sphere-outer sphere complexes, role of d-electrons in transition metal chemistry, electron-transfer reactions, coordination geometries around metal atoms, Jahn-Teller distortion, metal-metal bonds, cation-anion (metal-nonmetal) redox competition in the stabilization of oxidation states - all find crucial application in the design and synthesis of inorganic solids possessing technologically important properties. An attempt has been made here to illustrate the role of inorganic chemistry in this endeavour, drawing examples from the literature as well as from the research work of my group

A space-time DPG method for the wave equation in multiple dimensions

A space-time discontinuous Petrov–Galerkin (DPG) method for the linear wave equation is presented. This method is based on a weak formulation that uses a broken graph space. The well-posedness of this formulation is established using a previously presented abstract framework. One of the main tasks in the verification of the conditions of this framework is proving a density result. This is done in detail for a simple domain in arbitrary dimensions. The DPG method based on the weak formulation is then studied theoretically and numerically. Error estimates and numerical results are presented for triangular, rectangular, tetrahedral, and hexahedral meshes of the space-time domain. The potential for using the built-in error estimator of the DPG method for an adaptive mesh refinement strategy in two and three dimensions is also presentedThis work was partly supported by AFOSR grant FA9550–17–1–0090. Numerical studies were partially facilitated by the Portland Institute of Sciences (PICS) established under NSF grant DMS–1624776