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L. Andrew Wray

Publications and source records attributed to L. Andrew Wray.

At least 19 recordsLinked to original sources

Scalable quantum simulation of continuous-time generative models via tensor networks

Continuous-time flow and diffusion models are widely used across many application domains, from large-scale deployment in computer vision and protein folding to emerging adoption for modeling language, time series, and quantum states. After training, inferring statistical properties from continuous-time models is costly. Wavefunction flows target this cost by recasting learned transport as unitary evolution, whose final Born distribution approximates the target distribution. This prepares a coherent amplitude encoding (a qsample) that can be post-processed by quantum algorithms offering a quadratic advantage over Monte Carlo sampling. We present the first numerical study of these flows, in which we represent time-dependent potentials and states as tensor networks. At spatial dimension $d=8$, storage falls by $\sim 10^7\times$ relative to the dense grid of $N^d$ points, and evolution wall-clock time falls by $\gtrsim 10^3\times$ against a baseline extrapolated from the measured $d\le 5$ scaling. We validate our pipeline by reproducing the $O(1/\sqrt{p_{\rm rare}})$ scaling of rare-event sampling.

quant-ph

Convergence of sample-based quantum diagonalization on a variable-length cuprate chain

Sample-based quantum diagonalization (SQD) is an algorithm for hybrid quantum-classical molecular simulation that has been of broad interest for application with noisy intermediate scale quantum (NISQ) devices. However, SQD does not always converge on a practical timescale. Here, we explore scaling of the algorithm for a variable-length molecule made up of 2 to 6 copper oxide plaquettes with a minimal molecular orbital basis. The results demonstrate that enabling all-to-all connectivity, instituting a higher expansion order for the SQD algorithm, and adopting a non-Hartree-Fock molecular orbital basis can all play significant roles in overcoming sampling bottlenecks, though with tradeoffs that need to be weighed against the capabilities of quantum and classical hardware. Additionally, we find that noise on a real quantum computer, the Quantinuum H2 trapped ion device, can improve energy convergence beyond expectations based on noise-free statevector simulations.

quant-ph

Density functional theory based investigation of heavy fermion band candidates in triplet superconductor UTe2

The compound UTe2 is of great recent interest as a spin triplet superconductor that is thought to realize a topologically nontrivial superconducting order parameter. Though UTe2 is considered to be a heavy fermion material, only light-electron Fermi surfaces have been compellingly identified, while a possible heavy electron Fermi surface near the momentum space Z-point has been the subject of more speculative and incongruent interpretations based on density functional theory (DFT+U) and experimental measurements. Here we explore the DFT+U band structure within a tight binding model framework to identify emergence mechanisms for heavy fermion Fermi surfaces. Applying a Gutzweiller-like renormalization term to f-electron kinetics is found to distort the lowest energy f electron band from a saddle point to a local minimum at the Z-point, introducing a shallow Fermi pocket and greatly improving compatibility with recent experiments.

cond-mat.supr-con

Precise dd excitations and commensurate intersite Coulomb interactions in the dissimilar cuprate YBa_2Cu_3O_(7-x) and La_(2-x)Sr_xCuO_4

Using high-resolution extreme ultraviolet resonant inelastic X-ray scattering (EUVRIXS) spectroscopy at Cu M-edge, we observed the doping dependent spectral shifts of inter-orbital (dd) excitations of YBa_2Cu_3O_(7-x) and La_(2-x)Sr_xCuO_4. With increasing hole doping level from undoped to optimally doped superconducting compositions, the leading edge of dd excitations is found to shift towards lower energy loss in a roughly linear trend that is irrespective to the cuprate species. The magnitude of energy shift can be explained by including a 0.15 eV Coulomb attraction between Cu 3d_(x^2-y^2) electrons and the doped holes on the surrounding oxygens in the atomic multiplet calculations. The consistent energy shift between distinct cuprate families suggests that this inter-site Coulomb interaction energy scale is relatively material-independent, and provides an important reference point for understanding charge density wave phenomena in the cuprate phase diagram.

cond-mat.supr-con

Identifying f-electron symmetries of UTe2 with O-edge resonant inelastic X-ray scattering

The recent discovery of spin-triplet superconductivity emerging from a non-magnetic parent state in UTe$_2$ has stimulated great interest in the underlying mechanism of Cooper pairing. Experimental characterization of short-range electronic and magnetic correlations is vital to understanding these phenomena. Here we use resonant inelastic X-ray scattering (RIXS), X-ray absorption spectroscopy (XAS), and atomic multiplet-based modeling to shed light on the active debate between 5$f^2$6$d^1$-based models with singlet crystal field states versus 5$f^3$-based models that predict atomic Kramers doublets and much greater 5$f$ itinerancy. The XAS and RIXS data are found to agree strongly with predictions for an 5$f^2$6$d^1$-like valence electron configuration with weak intra-dimer magnetic correlations, and provide new context for interpreting recent investigations of the electronic structure and superconducting pairing mechanism.

cond-mat.str-el

Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe

The interaction between strong correlation and Berry curvature is an open territory of in the field of quantum materials. Here we report large anomalous Hall conductivity in a Kondo lattice ferromagnet USbTe which is dominated by intrinsic Berry curvature at low temperatures. However, the Berry curvature induced anomalous Hall effect does not follow the scaling relation derived from Fermi liquid theory. The onset of the Berry curvature contribution coincides with the Kondo coherent temperature. Combined with ARPES measurement and DMFT calculations, this strongly indicates that Berry curvature is hosted by the flat bands induced by Kondo hybridization at the Fermi level. Our results demonstrate that the Kondo coherence of the flat bands has a dramatic influence on the low temperature physical properties associated with the Berry curvature, calling for new theories of scaling relations of anomalous Hall effect to account for the interaction between strong correlation and Berry curvature.

cond-mat.str-el

$c$-axis transport in UTe$_{2}$: Evidence of Three Dimensional Conductivity Component

We study the temperature dependence of electrical resistivity for currents directed along all crystallographic axes of the spin-triplet superconductor UTe$_{2}$. We focus particularly on an accurate determination of the resistivity along the $c$-axis ($ρ_c$) by using a generalized Montgomery technique that allows extraction of crystallographic resistivity components from a single sample. In contrast to expectations from the observed highly anisotropic band structure, our measurement of the absolute values of resistivities in all current directions reveals a surprisingly nearly isotropic transport behavior at temperatures above Kondo coherence, with $ρ_c \sim ρ_b \sim 2ρ_a$, that evolves to reveal qualitatively distinct behaviors on cooling. The temperature dependence of $ρ_c$ exhibits a peak at a temperature much lower than the onset of Kondo coherence observed in $ρ_a$ and $ρ_b$, consistent with features in magnetotransport and magnetization that point to a magnetic origin. A comparison to the temperature-dependent evolution of the scattering rate observed in angle-resolved photoemission spectroscopy experiments provides important insights into the underlying electronic structure necessary for building a microscopic model of superconductivity in UTe$_{2}$.

cond-mat.str-el

Fourier-based methods for removing mesh anomalies from angle resolved photoemission spectra

Recent improvements to spatial resolution in angle-resolved photo-emission spectroscopy (ARPES) have made it common to perform measurements with a very brief dwell time, for the purpose of mapping the spectral function over large surface regions. However, rapid measurement modalities can suffer a grid-like intensity modulation due to a wire mesh that is typically placed in front of the ARPES detector to block stray electrons. Here, we explore Fourier-based methods that can effectively remove this artifact, and improve the quality of ARPES images obtained in rapid scanning modes. An open source software package is provided containing implementations of demonstrated algorithms.

cond-mat.mtrl-sci

Mapping out the emergence of topological features in the highly alloyed topological Kondo insulators Sm$_{1-x}M_x$B$_6$ ($M$=Eu, Ce)

SmB6 is a strongly correlated material that has been attributed as a topological insulator and a Kondo insulator. Recent studies have found the topological surface states and low temperature insulating character to be profoundly robust against magnetic and non-magnetic impurities. Here, we use angle resolved photoemission spectroscopy to chart the evolution of topologically-linked electronic structure features versus magnetic doping and temperature in Sm$_{1-x}$M$_x$B$_6$ (M=Eu, Ce). Topological coherence phenomena are observed out to unprecedented ~30% Eu and 50% Ce concentrations that represent extreme nominal hole and electron doping, respectively. Theoretical analysis reveals that a recent re-designation of the topologically inverted band symmetries provides a natural route to reconciling the persistence of topological surface state emergence even as the insulating gap is lost through decoherence.

cond-mat.str-el

Robust surface states and coherence phenomena in magnetically alloyed SmB6

Samarium hexaboride is a candidate for the topological Kondo insulator state, in which Kondo coherence is predicted to give rise to an insulating gap spanned by topological surface states. Here we investigate the surface and bulk electronic properties of magnetically alloyed Sm1-xMxB6 (M=Ce, Eu), using angle-resolved photoemission spectroscopy (ARPES) and complementary characterization techniques. Remarkably, topologically nontrivial bulk and surface band structures are found to persist in highly modified samples with up to 30% Sm substitution, and to coexist with antiferromagnetism in the case of Eu doping. The results are interpreted in terms of a hierarchy of energy scales, in which surface state emergence is linked to the formation of a direct Kondo gap, while low temperature transport trends depend on the indirect gap.

cond-mat.str-el

Low energy band structure and symmetries of UTe2 from angle resolved photoemission spectroscopy

The compound UTe2 has recently been shown to realize spin triplet superconductivity from a non-magnetic normal state. This has sparked intense research activity, including theoretical analyses that suggest the superconducting order parameter to be topologically nontrivial. However, the underlying electronic band structure is a critical factor for these analyses, and remains poorly understood. Here, we present high resolution angle resolved photoemission (ARPES) measurements covering multiple planes in the 3D Brillouin zone of UTe2, revealing distinct Fermi-level features from two orthogonal quasi-one dimensional light electron bands and one heavy band. The electronic symmetries are evaluated in comparison with numerical simulations, and the resulting picture is discussed as a platform for unconventional many-body order.

cond-mat.str-el

Spectromicroscopic measurement of surface and bulk band structure interplay in a disordered topological insulator

Topological insulators are bulk semiconductors that manifest in-gap massless Dirac surface states due to the topological bulk-boundary correspondence principle [1-3]. These surface states have been a subject of tremendous ongoing interest, due both to their intrinsic properties and to higher order emergence phenomena that can be achieved by manipulating the interface environment [4-11]. Here, angle resolved photoemission (ARPES) spectromicroscopy and supplementary scanning tunneling microscopy (STM) are performed on the model topological insulator Bi2Se3 to investigate the interplay of crystallographic inhomogeneity with the topologically ordered bulk and surface band structure. Quantitative analysis methods are developed to obtain key spectroscopic information in spite of a limited dwell time on each measured point. Band energies are found to vary on the scale of 50 meV across the sample surface, enabling single-sample measurements that are analogous to a multi-sample doping series (termed a "binning series"). Focusing separately on the surface and bulk electrons reveals a nontrivial hybridization-like interplay between fluctuations in the surface and bulk state energetics.

cond-mat.mtrl-sci

Orbital-selective Kondo-lattice and enigmatic f-electrons emerging from inside the antiferromagnetic phase of a heavy fermion

Novel electronic phenomena frequently form in heavy fermions as a consequence of the mutual nature of localization and itineracy of f electrons. On the magnetically ordered side of the heavy fermion phase diagram, f moments are expected to be localized and decoupled from the Fermi surface. It remains ambiguous whether a Kondo lattice can develop inside the magnetically ordered phase. Using spectroscopic imaging with the scanning tunneling microscope, complemented by neutron scattering, x ray absorption spectroscopy, and dynamical mean field theory, we probe the electronic states in the antiferromagnetic USb2 as a function of temperature. We visualize a large gap in the antiferromagnetic phase at high temperatures, T lower than TN 200 K, within which Kondo hybridization gradually develops below Tcoh 80 K. Our dynamical mean field theory calculations indicate the antiferromagnetism and Kondo lattice to reside predominantly on different f orbitals, promoting orbital selectivity as a new conception into how these two phenomena coexist in heavy fermions. Finally, at Tstar 45 K we discover a novel 1st order like electronic transition through the abrupt emergence of non trivial 5f electronic states that may share some resemblance to the hidden order phase of URu2Si2.

cond-mat.str-el

Second derivative analysis and alternative data filters for multi-dimensional spectroscopies: a Fourier-space perspective

The second derivative image (SDI) method is widely applied to sharpen dispersive data features in multi-dimensional spectroscopies such as angle resolved photoemission spectroscopy (ARPES). Here, the SDI function is represented in Fourier space, where it has the form of a multi-band pass filter. The interplay of the SDI procedure with undesirable noise and background features in ARPES data sets is reviewed, and it is shown that final image quality can be improved by eliminating higher Fourier harmonics of the SDI filter. We then discuss extensions of SDI-like band pass filters to higher dimensional data sets, and how one can create even more effective filters with some a priori knowledge of the spectral features.

physics.data-an

High temperature singlet-based magnetism from Hund's rule correlations

Uranium compounds can manifest a wide range of fascinating many-body phenomena, and are often thought to be poised at a crossover between localized and itinerant regimes for 5f electrons. The antiferromagnetic dipnictide USb2 has been of recent interest due to the discovery of rich proximate phase diagrams and unusual quantum coherence phenomena. Here, linear-dichroic X-ray absorption and elastic neutron scattering are used to characterize electronic symmetries on uranium in USb2 and isostructural UBi2. Of these two materials, only USb2 is found to enable strong Hund's rule alignment of local magnetic degrees of freedom, and to undergo distinctive changes in local atomic multiplet symmetry across the magnetic phase transition. Theoretical analysis reveals that these and other anomalous properties of the material may be understood by attributing it as the first known high temperature realization of a singlet ground state magnet, in which magnetism occurs through a process that resembles exciton condensation.

cond-mat.str-el

Observation of a Topological Insulator Dirac Cone Reshaped by Non-magnetic Impurity Resonance

The massless Dirac electrons found at topological insulator surfaces are thought to be influenced very little by weak, non-magnetic disorder. However, a resonance effect of strongly perturbing non-magnetic impurities has been theoretically predicted to change the dispersion and physical nature of low-energy quasiparticles, resulting in unique particle-like states that lack microscopic translational symmetry. Here we report the direct observation of impurities reshaping the surface Dirac cone of the model 3D topological insulator Bi2Se3. For the first time, a pronounced kink-like dispersion feature is observed in disorder-enriched samples, and found to be closely associated with the anomaly caused by impurity resonance in the surface state density of states, as observed by dichroic angle resolved photoemission spectroscopy (ARPES). The experimental observation of these features, which closely resemble theoretical predictions, has significant implications for the properties of topological Dirac cones in applied scenarios that commonly feature point defect disorder at surfaces or interfaces.

cond-mat.mtrl-sci

Connection topology of step edge state bands at the surface of a three dimensional topological insulator

Topological insulators in the Bi$_2$Se$_3$ family manifest helical Dirac surface states that span the topologically ordered bulk band gap. Recent scanning tunneling microscopy measurements have discovered additional states in the bulk band gap of Bi$_2$Se$_3$ and Bi$_2$Te$_3$, localized at one dimensional step edges. Here numerical simulations of a topological insulator surface are used to explore the phenomenology of edge state formation at the single-quintuple-layer step defects found ubiquitously on these materials. The modeled one dimensional edge states are found to exhibit a stable topological connection to the two dimensional surface state Dirac point.

cond-mat.mtrl-sci

High resolution resonant inelastic EUV scattering from orbital excitations in a Heisenberg antiferromagnet

We report the high resolution resonant inelastic EUV scattering study of quantum Heisenberg antiferromagnet KCoF3. By tuning the EUV photon energy to cobalt M23 edge, a complete set of low energy 3d spin-orbital excitations is revealed. These low-lying electronic excitations are modeled using an extended multiplet-based mean field calculation to identify the roles of lattice and magnetic degrees of freedom in modifying the RIXS spectral lineshape. We have demonstrated that the temperature dependence of RIXS features upon the antiferromagnetic ordering transition enables us to probe the energetics of short-range spin correlations in this material.

cond-mat.mtrl-sci