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1. Proximity-enhanced valley Zeeman splitting at the WS 2 /graphene interface

   https://doi.org/10.1088/2053-1583/acd5df  

   Faria Junior, Paulo E. ; Naimer, Thomas ; McCreary, Kathleen M. ; Jonker, Berend T. ; Finley, Jonathan J. ; Crooker, Scott A. ; Fabian, Jaroslav ; Stier, Andreas V. ( May 2023 , 2D Materials)

   The valley Zeeman physics of excitons in monolayer transition metal dichalcogenides provides valuable insight into the spin and orbital degrees of freedom inherent to these materials. Being atomically-thin materials, these degrees of freedom can be influenced by the presence of adjacent layers, due to proximity interactions that arise from wave function overlap across the 2D interface. Here, we report 60 T magnetoreflection spectroscopy of the A- and B- excitons in monolayer WS₂, systematically encapsulated in monolayer graphene. While the observed variations of the valley Zeeman effect for the A- exciton are qualitatively in accord with expectations from the bandgap reduction and modification of the exciton binding energy due to the graphene-induced dielectric screening, the valley Zeeman effect for the B- exciton behaves markedly different. We investigate prototypical WS₂/graphene stacks employing first-principles calculations and find that the lower conduction band of WS₂at the$K/K^{\mathrm{\prime }}$valleys (the${\mathrm{C}\mathrm{B}}^{-}$band) is strongly influenced by the graphene layer on the orbital level. Specifically, our detailed microscopic analysis reveals that the conduction band at theQpoint of WS₂mediates the coupling between${\mathrm{C}\mathrm{B}}^{-}$and graphene due to resonant energy conditions and strong coupling to the Dirac cone. This leads to variations in the valley Zeeman physics of the B- exciton, consistent with the experimental observations. Our results therefore expand the consequences of proximity effects in multilayer semiconductor stacks, showing that wave function hybridization can be a multi-step energetically resonant process, with different bands mediating the interlayer interactions. Such effects can be further exploited to resonantly engineer the spin-valley degrees of freedom in van der Waals and moiré heterostructures.

    

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2. Searches for additional Higgs bosons and for vector leptoquarks in ττ final states in proton-proton collisions at $$ \sqrt{s} $$ = 13 TeV

   https://doi.org/10.1007/JHEP07(2023)073  

   Tumasyan, A. ; Adam, W. ; Andrejkovic, J. W. ; Bergauer, T. ; Chatterjee, S. ; Damanakis, K. ; Dragicevic, M. ; Escalante Del Valle, A. ; Hussain, P. S. ; Jeitler, M. ; et al ( July 2023 , Journal of High Energy Physics)

   Three searches are presented for signatures of physics beyond the standard model (SM) inττfinal states in proton-proton collisions at the LHC, using a data sample collected with the CMS detector at$$ \sqrt{s} $$$\sqrt{s}$= 13 TeV, corresponding to an integrated luminosity of 138 fb⁻¹. Upper limits at 95% confidence level (CL) are set on the products of the branching fraction for the decay intoτleptons and the cross sections for the production of a new bosonϕ, in addition to the H(125) boson, via gluon fusion (ggϕ) or in association with b quarks, ranging from$$ \mathcal{O} $$$O$(10 pb) for a mass of 60 GeV to 0.3 fb for a mass of 3.5 TeV each. The data reveal two excesses for ggϕproduction with localp-values equivalent to about three standard deviations atm_ϕ= 0.1 and 1.2 TeV. In a search fort-channel exchange of a vector leptoquark U₁, 95% CL upper limits are set on the dimensionless U₁leptoquark coupling to quarks andτleptons ranging from 1 for a mass of 1 TeV to 6 for a mass of 5 TeV, depending on the scenario. In the interpretations of the$$ {M}_{\textrm{h}}^{125} $$$M_h^{125}$and$$ {M}_{\textrm{h},\textrm{EFT}}^{125} $$$M_{h,\mathrm{EFT}}^{125}$minimal supersymmetric SM benchmark scenarios, additional Higgs bosons with masses below 350 GeV are excluded at 95% CL.

    

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3. Low rank representations for quantum simulation of electronic structure

   https://doi.org/10.1038/s41534-021-00416-z  

   Motta, Mario ; Ye, Erika ; McClean, Jarrod R. ; Li, Zhendong ; Minnich, Austin J. ; Babbush, Ryan ; Chan, Garnet Kin-Lic ( May 2021 , npj Quantum Information)

   The quantum simulation of quantum chemistry is a promising application of quantum computers. However, forNmolecular orbitals, the$${\mathcal{O}}({N}^{4})$$$O\left(N^4\right)$gate complexity of performing Hamiltonian and unitary Coupled Cluster Trotter steps makes simulation based on such primitives challenging. We substantially reduce the gate complexity of such primitives through a two-step low-rank factorization of the Hamiltonian and cluster operator, accompanied by truncation of small terms. Using truncations that incur errors below chemical accuracy allow one to perform Trotter steps of the arbitrary basis electronic structure Hamiltonian with$${\mathcal{O}}({N}^{3})$$$O\left(N^3\right)$gate complexity in small simulations, which reduces to$${\mathcal{O}}({N}^{2})$$$O\left(N^2\right)$gate complexity in the asymptotic regime; and unitary Coupled Cluster Trotter steps with$${\mathcal{O}}({N}^{3})$$$O\left(N^3\right)$gate complexity as a function of increasing basis size for a given molecule. In the case of the Hamiltonian Trotter step, these circuits have$${\mathcal{O}}({N}^{2})$$$O\left(N^2\right)$depth on a linearly connected array, an improvement over the$${\mathcal{O}}({N}^{3})$$$O\left(N^3\right)$scaling assuming no truncation. As a practical example, we show that a chemically accurate Hamiltonian Trotter step for a 50 qubit molecular simulation can be carried out in the molecular orbital basis with as few as 4000 layers of parallel nearest-neighbor two-qubit gates, consisting of fewer than 10⁵non-Clifford rotations. We also apply our algorithm to iron–sulfur clusters relevant for elucidating the mode of action of metalloenzymes.

    

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4. Fast Barycentric-Based Evaluation Over Spectral/hp Elements

   https://doi.org/10.1007/s10915-021-01750-2  

   Laughton, Edward ; Zala, Vidhi ; Narayan, Akil ; Kirby, Robert M. ; Moxey, David ( January 2022 , Journal of Scientific Computing)

   As the use of spectral/hpelement methods, and high-order finite element methods in general, continues to spread, community efforts to create efficient, optimized algorithms associated with fundamental high-order operations have grown. Core tasks such as solution expansion evaluation at quadrature points, stiffness and mass matrix generation, and matrix assembly have received tremendous attention. With the expansion of the types of problems to which high-order methods are applied, and correspondingly the growth in types of numerical tasks accomplished through high-order methods, the number and types of these core operations broaden. This work focuses on solution expansion evaluation at arbitrary points within an element. This operation is core to many postprocessing applications such as evaluation of streamlines and pathlines, as well as to field projection techniques such as mortaring. We expand barycentric interpolation techniques developed on an interval to 2D (triangles and quadrilaterals) and 3D (tetrahedra, prisms, pyramids, and hexahedra) spectral/hpelement methods. We provide efficient algorithms for their implementations, and demonstrate their effectiveness using the spectral/hpelement libraryNektar++by running a series of baseline evaluations against the ‘standard’ Lagrangian method, where an interpolation matrix is generated and matrix-multiplication applied to evaluate a point at a given location. We present results from a rigorous series of benchmarking tests for a variety of element shapes, polynomial orders and dimensions. We show that when the point of interest is to be repeatedly evaluated, the barycentric method performs at worst$$50\%$$$50\%$slower, when compared to a cached matrix evaluation. However, when the point of interest changes repeatedly so that the interpolation matrix must be regenerated in the ‘standard’ approach, the barycentric method yields far greater performance, with a minimum speedup factor of$$7\times $$$7\times$. Furthermore, when derivatives of the solution evaluation are also required, the barycentric method in general slightly outperforms the cached interpolation matrix method across all elements and orders, with an up to$$30\%$$$30\%$speedup. Finally we investigate a real-world example of scalar transport using a non-conformal discontinuous Galerkin simulation, in which we observe around$$6\times $$$6\times$speedup in computational time for the barycentric method compared to the matrix-based approach. We also explore the complexity of both interpolation methods and show that the barycentric interpolation method requires$${\mathcal {O}}(k)$$$O\left(k\right)$storage compared to a best case space complexity of$${\mathcal {O}}(k^2)$$$O\left(k^2\right)$for the Lagrangian interpolation matrix method.

    

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5. Spin-resolved topology and partial axion angles in three-dimensional insulators

   https://doi.org/10.1038/s41467-024-44762-w  

   Lin, Kuan-Sen ; Palumbo, Giandomenico ; Guo, Zhaopeng ; Hwang, Yoonseok ; Blackburn, Jeremy ; Shoemaker, Daniel P. ; Mahmood, Fahad ; Wang, Zhijun ; Fiete, Gregory A. ; Wieder, Benjamin J. ; et al ( January 2024 , Nature Communications)

   Symmetry-protected topological crystalline insulators (TCIs) have primarily been characterized by their gapless boundary states. However, in time-reversal- ($${{{{{{{\mathcal{T}}}}}}}}$$$T$-) invariant (helical) 3D TCIs—termed higher-order TCIs (HOTIs)—the boundary signatures can manifest as a sample-dependent network of 1D hinge states. We here introduce nested spin-resolved Wilson loops and layer constructions as tools to characterize the intrinsic bulk topological properties of spinful 3D insulators. We discover that helical HOTIs realize one of three spin-resolved phases with distinct responses that are quantitatively robust to large deformations of the bulk spin-orbital texture: 3D quantum spin Hall insulators (QSHIs), “spin-Weyl” semimetals, and$${{{{{{{\mathcal{T}}}}}}}}$$$T$-doubled axion insulator (T-DAXI) states with nontrivial partial axion angles indicative of a 3D spin-magnetoelectric bulk response and half-quantized 2D TI surface states originating from a partial parity anomaly. Using ab-initio calculations, we demonstrate thatβ-MoTe₂realizes a spin-Weyl state and thatα-BiBr hosts both 3D QSHI and T-DAXI regimes.

    

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