The Order O(αtαs)\mathcal{O}(\alpha_t\alpha_s) Corrections to the Trilinear Higgs Self-Couplings in the Complex NMSSM

A consistent interpretation of the Higgs data requires the same precision in the Higgs boson masses and in the trilinear Higgs self-couplings, which are related through their common origin from the Higgs potential. In this work we provide the two-loop corrections at order ${\cal O}(\alpha_t \alpha_s)$ in the approximation of vanishing external momenta to the trilinear Higgs self-couplings in the CP-violating Next-to-Minimal Supersymmetric extension of the Standard Model (NMSSM). In the top/stop sector two different renormalization schemes have been implemented, the OS and the $\overline{\text{DR}}$ scheme. The two-loop corrections to the self-couplings are of the order of 10\% in the investigated scenarios. The theoretical error, estimated both from the variation of the renormalization scale and from the change of the top/stop sector renormalization scheme, has been shown to be reduced due to the inclusion of the two-loop corrections.Comment: 31 pages, 7 figure

The order O(αtαs) corrections to the trilinear Higgs self-couplings in the complex NMSSM

A consistent interpretation of the Higgs data requires the same precision in the Higgs boson masses and in the trilinear Higgs self-couplings, which are related through their common origin from the Higgs potential. In this work we provide the two-loop corrections at O α t α s O(αtαs) in the approximation of vanishing external momenta to the trilinear Higgs self-couplings in the CP-violating Next-to-Minimal Supersymmetric extension of the Standard Model (NMSSM). In the top/stop sector two different renormalization schemes have been implemented, the OS and the D R ¯ DR¯¯¯¯¯ scheme. The two-loop corrections to the self-couplings are of the order of 10% in the investigated scenarios. The theoretical error, estimated both from the variation of the renormalization scale and from the change of the top/stop sector renormalization scheme, has been shown to be reduced due to the inclusion of the two-loop corrections

Multi-length scale characterization of compression on metal foam flow-field based fuel cells using X-ray computed tomography and neutron radiography

The mechanical compression of metal foam flow-field based polymer electrolyte fuel cells (PEFCs) is critical in determining the interfacial contact resistance with gas diffusion layers (GDLs), reactant flow and water management. The distinct scale between the pore structure of metal foams and the entire flow-field warrant a multi-length scale characterization that combines ex-situ tests of compressed metal foam samples and in-operando analysis of operating PEFCs using X-ray computed tomography (CT) and neutron radiography. An optimal ‘medium’ compression was found to deliver a peak power density of 853 mW cm−2. The X-ray CT data indicates that the compression process significantly decreases the mean pore size and narrows the pore size distribution of metal foams. Simulation results suggest compressing metal foam increases the pressure drop and gas velocity, improving the convective liquid water removal. This is in agreement with the neutron imaging results that demonstrates an increase in the mass of accumulated liquid water with minimum compression compared to the medium and maximum compression cases. The results show that a balance between Ohmic resistance, water removal capacity and parasitic power is imperative for the optimal performance of metal foam based PEFCs

Effect of cell compression on the water dynamics of a polymer electrolyte fuel cell using in-plane and through-plane in-operando neutron radiography

Water dynamics in the membrane electrode assembly (MEA) and flow channels of polymer electrolyte fuel cells (PEFCs) is governed by the complex interplay of many physical and operational factors. The chemical nature and structure of the gas diffusion layer (GDL) plays a large part in this and is affected by the extent to which is mechanically compressed. Here, X-ray computed tomography shows the effect of cell compression on the MEA, and how it differs under the land and channel regions. Multi-orientation neutron radiography reveals the effect of compression on the way in which water accumulates and is transported between land and channel and between cathode and anode. By performing neutron imaging in both the in-plane and through-plane directions, it is possible to determine what constitutes a given ‘thickness’ of water mapped across the extent of an MEA. Changing MEA compression from 25% to 35% has a significant effect on water distribution and dynamics in operational cells. The effect of compression on performance is most marked in the mass transport region, and there are consequences for liquid accumulation in channels and back-diffusion of water from the cathode to the anode

Editors’ choice—4D neutron and X-ray tomography studies of high energy density primary batteries: Part II. multi-modal microscopy of LiSOCl2 cells

The ability to track electrode degradation, both spatially and temporally, is fundamental to understand performance loss during operation of lithium batteries. X-ray computed tomography can be used to follow structural and morphological changes in electrodes; however, the direct detection of electrochemical processes related to metallic lithium is difficult due to the low sensitivity to the element. In this work, 4-dimensional neutron computed tomography, which shows high contrast for lithium, is used to directly quantify the lithium diffusion process in spirally wound Li/SOCl$_{2}$ primary cells. The neutron dataset enables the quantification of the lithium transport from the anode and the accumulation inside the SOCl$_{2}$ cathode to be locally resolved. Complementarity between the collected neutron and X-ray computed tomographies is shown and by applying both methods in concert we have observed lithium diffusion blocking by the LiCl protection layer and identified all cell components which are difficult to distinguish using one of the methods alone

Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model

We investigate the elongation and breaking process of metallic nanowires using the ultimate jellium model in self-consistent density-functional calculations of the electron structure. In this model the positive background charge deforms to follow the electron density and the energy minimization determines the shape of the system. However, we restrict the shape of the wires by assuming rotational invariance about the wire axis. First we study the stability of infinite wires and show that the quantum mechanical shell-structure stabilizes the uniform cylindrical geometry at given magic radii. Next, we focus on finite nanowires supported by leads modeled by freezing the shape of a uniform wire outside the constriction volume. We calculate the conductance during the elongation process using the adiabatic approximation and the WKB transmission formula. We also observe the correlated oscillations of the elongation force. In different stages of the elongation process two kinds of electronic structures appear: one with extended states throughout the wire and one with an atom-cluster like unit in the constriction and with well localized states. We discuss the origin of these structures.Comment: 11 pages, 8 figure

A Geometric Formulation of Quantum Stress Fields

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and Riemannian metric tensor field. Within this formulation, we demonstrate that the stress field is unique up to a single ambiguous parameter. The ambiguity is due to the non-unique dependence of the kinetic energy on the metric tensor. To illustrate this formalism, we compute the pressure field for two phases of solid molecular hydrogen. Furthermore, we demonstrate that qualitative results obtained by interpreting the hydrogen pressure field are not influenced by the presence of the kinetic ambiguity.Comment: 22 pages, 2 figures. Submitted to Physical Review B. This paper supersedes cond-mat/000627

Entanglement Measures for Single- and Multi-Reference Correlation Effects

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multi-reference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.Comment: 14 pages, 4 figure

Self-consistent Overhauser model for the pair distribution function of an electron gas in dimensionalities D=3 and D=2

We present self-consistent calculations of the spin-averaged pair distribution function $g(r)$ for a homogeneous electron gas in the paramagnetic state in both three and two dimensions, based on an extension of a model that was originally proposed by A. W. Overhauser [Can. J. Phys. {\bf 73}, 683 (1995)] and further evaluated by P. Gori-Giorgi and J. P. Perdew [Phys. Rev. B {\bf 64}, 155102 (2001)]. The model involves the solution of a two-electron scattering problem via an effective Coulombic potential, that we determine within a self-consistent Hartree approximation. We find numerical results for $g(r)$ that are in excellent agreement with Quantum Monte Carlo data at low and intermediate coupling strength $r_s$, extending up to $r_s\approx 10$ in dimensionality D=3. However, the Hartree approximation does not properly account for the emergence of a first-neighbor peak at stronger coupling, such as at $r_s=5$ in D=2, and has limited accuracy in regard to the spin-resolved components $g_{\uparrow\uparrow}(r)$ and $g_{\uparrow\downarrow}(r)$. We also report calculations of the electron-electron s-wave scattering length, to test an analytical expression proposed by Overhauser in D=3 and to present new results in D=2 at moderate coupling strength. Finally, we indicate how this approach can be extended to evaluate the pair distribution functions in inhomogeneous electron systems and hence to obtain improved exchange-correlation energy functionals.Comment: 14 pages, 7 figuers, to apear in Physical Review