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Results for “methods in superconductivity”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Plasma Processing of SRF Cavities for the Next Generation of Particle Accelerators

What are the major goals of the project? Goal 1: Optimize interactively processing of the single-cell cavity by combining plasma treatment and vertical cold bath testing. Continue using single cell cavity as the test bed for new applications. Goal 2: Work on upgrading the plasma etching technology for multi-cell SRF cavities. Goal 3: Develop and adapt discharge configurations to critical cavity regions including the electron beam weld (EBW) and iris areas. Goal 4: Develop tailored methods to prepare surface properties for a specific function prior to any additional modification, such as (but not limited to) surface passivation in preparation of other superconducting materials and structures.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Application of Quantum Machine Learning to High Energy Physics Analysis at LHC using IBM Quantum Computer Simulators and IBM Quantum Computer Hardware

Our group pioneers the use of Quantum Machine Learning (QML) on High Energy Physics analysis at LHC. We have successfully employed several QML classification algorithms in the ttH (Higgs production in association with a top quark pair) and Higgs to two muons (Higgs coupling to second generation fermions), two recent LHC flagship physics analysis, on gate-model quantum computer simulators and hardware. The simulation studies have been performed with the IBM Quantum Framework, Google Tensorflow Quantum Framework, and Amazon Braket Framework, and we have achieved good classification performance that is similar to the performances of the classical machine learning methods currently used in LHC physics analyses, classical SVM, classical BDT, and classical deep neural network for example. We have also performed our studies using IBM superconducting quantum computer hardware and the performance is promising and is approaching the performance from IBM quantum simulators. Moreover, we extend our studies to other QML areas such as quantum anomaly detection and quantum generative adversarial, and some preliminary results have been obtained. Also, we have overcome the challenges of intensive computing resources in the cases of large qubits (25 qubits or more) and large numbers of events using NVIDIA cuQuantum with NERSC Perlmutter HPC. Our studies give an example that Quantum Machine Learning performs as well as its classical counterpart for realistic High Energy Physics analysis datasets. Furthermore, our result on noisy quantum hardware provides important validation for the result on noiseless quantum simulators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Nanoscale control of LaAlO 3 /SrTiO 3 metal–insulator transition using ultra-low-voltage electron-beam lithography

In this work, we describe a method to control the insulator–metal transition at the LaAlO 3 /SrTiO 3 interface using ultra-low-voltage electron beam lithography. Compared to previous reports that utilize conductive atomic force microscope (c-AFM) lithography, this approach can provide comparable resolution (~10 nm) at write speeds (10 mm/s) that are up to 10 000× faster than c-AFM. The writing technique is nondestructive, and the conductive state is reversible via prolonged exposure to air. Transport properties of representative devices are measured at milli-Kelvin temperatures, where superconducting behavior is observed. We also demonstrate the ability to create conducting devices on graphene/LaAlO 3 /SrTiO 3 heterostructures. The underlying mechanism is believed to be closely related to the same mechanism regulating c-AFM-based methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Multiband effects on the upper critical field angular dependence of 122-family iron pnictide superconductors

Detailed measurements of the in-plane resistivity were performed in a high-quality Ba(Fe 1-x Co x ) 2 As 2 (x=0.065) single crystal, in magnetic fields up to 9 T and with different orientations θ relative to the crystal c axis. A significant ρ(T) H,θ rounding is observed just above the superconducting critical temperature T c due to Cooper pairs created by superconducting fluctuations. These data are analyzed in terms of a generalization of the Aslamazov-Larkin approach, that extends its applicability to high reduced-temperatures and magnetic fields. This method allows us to carry out a criterion-independent determination of the angular dependence of the upper critical field, H c2 (θ). In spite of the relatively small anisotropy of this compound, it is found that H c2 (θ) presents a significant deviation from the single-band 3D anisotropic Ginzburg-Landau (3D-aGL) approach, particularly for large θ (typically above ~60o). These results are interpreted in terms of the multiband nature of these materials, in contrast with other proposals for similar H c2 (θ) anomalies. Our results are also consistent with an effective anisotropy factor almost temperature independent near T c , a result that differs from the ones obtained by using a single-band model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quasiparticle conductance in spin valve Josephson structures

We study the quasiparticle current in clean ferromagnetic Josephson structures of the form $S_1/F_1/N/F_2/S_2$, where $\textit{S, F,}$ and $\textit{N}$ denote superconducting, ferromagnetic, or normal layers, respectively. Our focus is on the structure of the conductance $\textit{G}$ as a function of bias $\textit{V$, emphasizing the subgap region. We use a fully self-consistent numerical method, coupled to a transfer matrix procedure to extract $\textit{G(V)}$. We choose material parameters appropriate to experimentally realized Co Cu Nb structures. In this work, we find a resonance peak structure as a function of the intermediate layer thickness and of the misalignment angle $\phi$ between $\textit{F}$ layers. To understand this resonance structure, we develop an approximate analytic method. For experimentally relevant thicknesses, the conductance has multiple subgap peaks, which oscillate in position between low and critical bias positions. These oscillations occur in both $\phi$ and the layer thicknesses. We compare our results with those obtained for the spin valve structures ($F_1/N/F_2/S_2$) and discuss the implications of our results for the fabrication of spin Josephson devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Solid State Quantum Refrigeration Superconducting, Absorption and Measurement Based (Final Technical Report)

During this DOE grant, DE-SC0017890, in place for the past six years, all proposed research was carried out and published in peer-reviewed papers, as well as other projects that emerged during the research. In that effort the research team accomplished all proposed research, as well as many closely related research projects discovered and conceived of during the grant. These works included “Efficient Quantum Measurement Engines”, a work published in Physical Review Letters, giving a theory of quantum measurement-based engines, which uses quantum measurement as a resource. These engines are designed to efficiently convert energy from the stochastic quantum measurement process into useful work. Further publications include “Experimental Realization of a Quantum Dot Energy Harvester”, a joint theory and experimental work in collaboration with the group of Charles Smith in Cambridge, UK, as well as long time theoretical collaborators, Rafael Sánchez and Björn Sothmann. This work, featured as an Editor’s Suggestion in Physical Review Letters, realized an earlier theoretical proposal of ours, whereby two resonant tunneling quantum dots are connected to a central electronic cavity that is heated by a hot energy source. We also published “Superconducting Quantum Refrigerator: Breaking and Rejoining Cooper Pairs with Magnetic Field Cycles” a work done in collaboration with experimentalist Francesco Giazotto from ENS Pisa, Italy, which also resulted in a patent. This paper, published in Phys. Rev. Applied, advanced the concept of a cyclic fridge based on the normal/superconducting phase transition together with layered materials separated by tunnel junctions. We also completed the proposed research on a heat transistor, publishing “Thermal transistor and thermometer based on Coulomb-coupled conductors”, carried out as a collaboration between my group and theorists Splettstoesser (Lund U., Sweden), Sothmann (U. Duisburg-Essen, Germany), and Sánchez (U. Autónoma de Madrid, Spain). We carried out an analysis of a quantum coupled to a quantum point contact as a sensitive thermometer and heat transistor. We found the optimal statistical estimator for the temperature and compared it with experiments on the same type of devices. We also investigated autonomous quantum absorption refrigerators using quantum dots to cool by using a very hot thermal reservoir to drive heat between two other reservoirs. In the article “Quantifying the quantum heat contribution from a driven superconducting circuit”, we demonstrated that for a driven superconducting circuit, we showed heat flow provided by a hot source to the qubit can be switched on and off by varying external parameters, the frequency and the intensity of the driving. In the work “Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine”, we reconsidered the autonomous thermoelectric heat engine in terms of underlying cycles. Rather than periodic behavior, the cycles were stochastic in nature. Nevertheless, by undertaking a graph theoretical analysis of the elementary transport processed, great quantitative and qualitative insight could be found. We also considered the quantum measurement process and showed that a quantum version of Maxwell’s demon could be related to the work extraction of a quantum system, closely related to arrow-of-time measures for quantum measurement, as described in our article “Thermodynamics of quantum measurement and Maxwell's demon's arrow of time”. This work was selected in Phys. Rev. A as an Editor’s Suggestion. A recent preprint titled “Cyclic Superconducting Quantum Refrigerators Using Guided Fluxon Propagation” accomplished an important piece of this grant: to propose a new kind of quantum refrigerator using the dynamics of fluxons in a type II superconductor. This invention envisioned a race-track type geometry where fluxons are confined. By applying a gradient of magnetic field together with electric current in a Corbino geometry, the circulating fluxons can actively cool a cold reservoir, realizing a new type of cyclic superconducting refrigerator. We also investigated the possibility of thermal control from different points of view. The application of quantum measurement to the system gives a new kind of control on the system of interest – we have pioneered this approach and shown that measurement can boost the thermal power of quantum engines as described in “Continuous measurement boosted adiabatic quantum thermal machines”. The ability to have heat flows on demand is an outstanding challenge, and we have provided new solutions to this problem in Thermal control across a chain of electronic nanocavities” for a chain of electron cavities using gating voltage control. The control methods using qubit/qubit coupling to create absorption fridges at their most fundamental level have also been developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Encapsulating High–Temperature Superconducting Twisted van der Waals Heterostructures Blocks Detrimental Effects of Disorder

High-temperature cuprate superconductors based van der Waals (vdW) heterostructures hold high technological promise. One of the obstacles hindering their progress is the detrimental effect of disorder on the properties of the vdW-devices-based Josephson junctions (JJs). Here, a new method of fabricating twisted vdW heterostructures made of Bi 2 Sr 2 CuCa 2 O 8+δ , crucially improving the JJ characteristics and pushing them up to those of the intrinsic JJs in bulk samples, is reported. The method combines cryogenic stacking using a solvent-free stencil mask technique and covering the interface by insulating hexagonal boron nitride crystals. Despite the high-vacuum condition down to 10 –6 mbar in the evaporation chamber, the interface appears to be protected from water molecules during the in situ metal deposition only when fully encapsulated. Comparing the current-voltage curves of encapsulated and unencapsulated interfaces, it is revealed that the encapsulated interfaces' characteristics are crucially improved, so that the corresponding JJs demonstrate high critical currents and sharpness of the superconducting transition comparable to those of the intrinsic JJs. Finally, it is shown that the encapsulated heterostructures are more stable over time.

2D materials↗
DOE OSTI2020

Stereoscopic detection of hot spots in superfluid 4 He (He II) for accelerator-cavity diagnosis

Superconducting radio-frequency (SRF) cavities cooled by superfluid 4He (He II) are building blocks of many modern particle accelerators due to their high quality factor. However, Joule heating from sub-millimeter surface defects on cavities can lead to cavity quenching, which limits the maximum acceleration gradient of the accelerators. Developing a non-contacting detection technology to accurately locate these surface hot spots is the key to improve the performance of SRF cavities and hence the accelerators. In a recent proof-of-concept experiment, we demonstrated that a molecular tagging velocimetry (MTV) technique based on the tracking of a He molecular tracer line created nearby a surface hot spot in He II can be utilized to locate the hot spot. In order to make this technique practically useful, here we describe our further development of a stereoscopic MTV setup for tracking the tracer line’s motion in three-dimensional (3D) space. We simulate a quench spot by applying a transient voltage pulse to a small heater mounted on a substrate plate. Images of the drifted tracer line, taken with two cameras from orthogonal directions, are used to reconstruct the line profile in 3D space. Here, a new algorithm for analyzing the 3D line profile is developed, which incorporates the finite size effect of the heater. We show that the center location of the heater can be reproduced on the substrate surface with an uncertainty of only a few hundred microns, thereby proving the practicability of this method.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Metal-insulator and magnetic phase diagram of Ca 2 RuO 4 from auxiliary field quantum Monte Carlo and dynamical mean field theory

Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state-of-the-art many-body methods, auxiliary field quantum Monte Carlo and dynamical mean field theory, to determine the low-temperature phase diagram of Ca 2 RuO 4 . Both methods predict a low-temperature, pressure-driven metal-insulator transition accompanied by a ferromagnetic-antiferromagnetic transition. Further, the properties of the ferromagnetic state vary nonmonotonically with pressure and are dominated by the ruthenium $d_{xy}$ orbital, while the properties of the antiferromagnetic state are dominated by the $d_{xz}$ and $d_{yz}$ orbitals. Differences in the details of the predictions of the two methods are analyzed. This work is theoretically important as it presents the first application of the auxiliary field quantum Monte Carlo method to an orbitally degenerate system with both Mott and Hunds physics and provides an important comparison of the dynamical mean field and auxiliary field quantum Monte Carlo methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Role of orbital selectivity on crystal structures and electronic states in BiMnO 3 and LaMnO 3 perovskites

Correlated oxides, such as BiMnO 3 and LaMnO 3 , show a complex interplay of electronic correlations and crystal structure exhibiting multiple first-order phase transitions, some without a clear order parameter. The quantitative theoretical description of this temperature-dependent electronic-structural interplay in the vicinity of a Mott transition is still a challenge. Here we address this issue by simultaneously considering both structural and electronic degrees of freedom, within a self-consistent density functional theory with embedded dynamical mean field theory. Our results show the existence of novel electronic states characterized by the coexistence of insulating, semimetallic, and metallic orbitals. This state is in agreement with resonant x-ray scattering. Here we also show that electronic entropy plays a decisive role in both electronic and structural phase transitions. By self-consistent determination of both the electronic state and the corresponding crystal structure, we show that the temperature evolution of these phases can be quantitatively explained from first principles, thus demonstrating the predictive power of the theoretical method for both the structural and the electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Exploring the $A$-V-Sb landscape beyond $A$$\mathrm{V_3}$ $\mathrm{Sb_5}$: A case study on the $\mathrm{KV_6}$ $\mathrm{Sb_6}$ Kagome compound

Kagome compounds have garnered attention in the past few years for their intriguing magnetic properties arising from spin frustration dictated by the geometry of the Kagome sublattice. In this paper, we highlight the success of the unconventional hydride route for the fast and easy synthesis of the Kagome compound $\mathrm{KV_6}$ $\mathrm{Sb_6}$. Here, high-temperature in situ powder x-ray diffraction (PXRD) studies proved to be useful in hinting at the existence of $\mathrm{KV_6}$ $\mathrm{Sb_6}$, identifying its synthesis conditions, and understanding the reaction mechanism. The crystal structure for $\mathrm{KV_6}$ $\mathrm{Sb_6}$ was determined from high-resolution PXRD data. The compound has a layered structure [$R\overline{3}m, a = 5.5318$ (9) Å, $c = 34.23$ (3)Å 3 $Z = 3$] at room temperature] and features a Kagome bilayer of V atoms. $\mathrm{KV_6}$ $\mathrm{Sb_6}$ is isostructural to the previously reported $\mathrm{RbV_6}$ $\mathrm{Sb_6}$ and $\mathrm{CsV_6}$ $\mathrm{Sb_6}$ compounds. $\mathrm{KV_6}$ $\mathrm{Sb_6}$ is thermally stable in vacuum up to 1173 K, as evident from the high-temperature in situ PXRD and differential scanning calorimetric analysis. Investigation of magnetic properties for $\mathrm{KV_6}$ $\mathrm{Sb_6}$ between 2 and 300 K reveals temperature-independent paramagnetism and an absence of superconductivity, like the Rb and Cs analogs. Furthermore, we compare the magnetic properties of K V 3 Sb 5 , another ternary Kagome compound, synthesized via two different methods: the hydride route and the traditional route from elements. Low-temperature transport property measurements of $\mathrm{KV_6}$ $\mathrm{Sb_6}$ indicate metallic behavior and an intrinsically low thermal conductivity of $\mathrm{1.0 W K^-1}$ $\mathrm{m^-1}$ at 300 K. The layered structure of $\mathrm{KV_6}$ $\mathrm{Sb_6}$ makes it an attractive candidate for deintercalation and doping studies to tune both magnetic and transport properties, laying a foundation for further studies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fabrication of a Nb-Ti Superconducting Closed-Loop Coil for the Next-Generation 45 GHz ECR Ion Source MARS-D

Electron Cyclotron Resonance Ion Sources (ECRISs) that utilize Nb-Ti superconducting coils for 28 GHz frequencies have been operating effectively for over twenty years. However, transitioning to higher frequencies demands stronger magnetic fields, and the conventional racetrack-and-solenoid ECRIS structures have reached their maximum capability with Nb-Ti. To address this, a Mixed Axial and Radial field System Demonstrator (MARS-D) is being developed at Lawrence Berkeley National Laboratory (LBNL). This system features an innovative Closed-Loop Coil (CLC) design that optimizes the use of the conductor fields, enabling the application of Nb-Ti in the next-generation 45 GHz ECRISs. The fabrication of the hexagonal CLC is particularly challenging due to its complex winding path and shape, the stiffness of the Nb-Ti superconducting wire, and the small bending radius. Here, to address these challenges, a series of unique fixtures and tools, as well as a pre-over-bending method, were developed for winding the CLC. To validate the winding fixtures, tools, procedures, and materials used in the coil assembly, a 4-layer practice CLC was wound, epoxy-impregnated, and then cold-tested using liquid nitrogen. The full-size MARS-D CLC is in the process of winding. This paper presents the structure of the MARS-D CLC, the winding fixtures and tools, the winding procedures, the quality control, the impregnation, the test results, and the potential future improvements.

ECR ion sources↗
DOE OSTI2023

Charge order in the kagome lattice Holstein model: a hybrid Monte Carlo study

The Holstein model is a paradigmatic description of the electron-phonon interaction, in which electrons couple to local dispersionless phonon modes, independent of momentum. The model has been shown to host a variety of ordered ground states such as charge density wave (CDW) order and superconductivity on several geometries, including the square, honeycomb, and Lieb lattices. In this work, we study CDW formation in the Holstein model on the kagome lattice, using a recently developed hybrid Monte Carlo simulation method. We present evidence for √3 × √3 CDW order at an average electron filling of < n > = 2/3 per site, with an ordering wavevector at the K-points of the Brillouin zone. We estimate a phase transition occurring at T c ≈ t/18, where t is the nearest-neighbor hopping parameter. Our simulations find no signature of CDW order at other electron fillings or ordering momenta for temperatures T ≥ t/20.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves

Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field electron dynamics remain elusive due to a lack of accurate and broadly applicable methods. In this work, we develop an efficient approach to solve the real-time Boltzmann transport equation with both the electric field term and ab initio electron-phonon collisions. These simulations provide field-dependent electronic distributions in the time domain, allowing us to investigate both transient and steady-state transport in electric fields ranging from low to high (> 10 kV/cm). The broad capabilities of our approach are shown by computing nonequilibrium electron occupations and velocity-field curves in Si, GaAs, and graphene, obtaining results in quantitative agreement with experiment. Our approach sheds light on microscopic details of transport in high electric fields, including the dominant scattering mechanisms and valley occupation dynamics. Our results demonstrate quantitatively accurate calculations of electron dynamics in low to high electric fields, with broad application to power and micro-electronics, optoelectronics, and sensing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tailoring the Physicochemical Properties of Nb Thin Films via Surface Engineering Methods

The modification of surface oxide layers formed on niobium (Nb) thin films via chemical mechanical planarization (CMP) and accelerated neutral atom beam (ANAB) processing provides a promising route toward tailoring their emergent properties and performance when used as superconducting qubits. Here, in this study, we show that CMP- and ANAB-formed Nb oxides are significantly thinner and smoother than the native oxide, as revealed by transmission electron microscopy (TEM) and atomic force microscopy. Scanning TEM and energy-dispersive X-ray spectroscopy along with X-ray photoelectron spectroscopy identified an oxidation gradient within the native and surface-engineered oxides. The topside layer is dominated by Nb 5+ (Nb 2 O 5 ), with various Nb suboxides present closer to the oxide/metal interface. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) depth profiling confirmed the presence of an oxygen content gradient and demonstrated the enhanced resistance of the CMP- and ANAB-formed oxides to oxygen surface exchange and subsequent diffusion via 18 O 2 isotopic labeling experiments. ToF-SIMS also identified an interfacial layer containing trapped hydrogen (H)-containing species at the Nb oxide/metal interface. In situ ToF-SIMS and TEM revealed migration of the H/OH interfacial layer coinciding with decomposition of the surface oxide. Furthermore, our density functional theory calculations indicated that both H from moisture present in ambient air and bulk H in Nb films tend to segregate at the interface. These findings underscore the importance of understanding surface oxidation mechanisms, hydrogen incorporation, and their impact on the designed functionalities of Nb-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A bi-layer barrier design for 122-type iron-based superconducting wires and tapes

Iron-based superconducting wires and tapes hold great promise for high-field magnet applications. A promising design for 122-type wires and tapes based on the powder-in-tube method is using silver and copper double-layer sheaths. For this design a heat treatment temperature below ~ 779 °C is required to prevent Ag-Cu liquid formation. However, this may be below the optimal heat treatment temperature for the critical current density, and still cannot prevent Ag-Cu interdiffusion occurring in the solid state. In this work we propose adding a niobium or tantalum or vanadium (or their alloys) barrier layer between the Ag and Cu to solve the Ag-Cu interdiffusion issue, given that the group-VB metals (vanadium, niobium, tantalum) are relatively inert to both Ag and Cu. To investigate the effectiveness of this design, BaFe 1.84 Co 0.16 As 2 wires and tapes with Ag/Cu and Ag/Ta/Cu sheaths, as well as Ba 0.6 K 0.4 Fe 2 As 2 wires and tapes with Ag/Cu and Ag/Nb/Cu sheaths, were fabricated. It was found that both the Ta and Nb layers kept integral after wire drawing, but after a large flat-rolling reduction the Ta layer broke while the Nb layer kept integral. In the tapes with Ag/Cu sheaths (without the Ta or Nb layer) Cu diffused through the Ag layer and into the powder cores during 740 °C heat treatment, while in the tapes with Ag/Nb/Cu sheaths the Nb layer effectively blocked Ag-Cu interdiffusion even at 900 °C. Further, this work demonstrates that Ta is a suitable barrier material for 122-type wires, while Nb is suitable for both wires and tapes. In this design using Ag/Nb (or Ta)/Cu sheaths, we can regard the outer Cu as the conductor matrix while the Ag and Nb (or Ta) serve as two layers of barriers that suppress reactions between the components. Thus, we call this design a “bi-layer barrier” design for 122-type wires and tapes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Performance of the rigorous renormalization group for first-order phase transitions and topological phases

Expanding and improving the repertoire of numerical methods for studying quantum lattice models is an ongoing focus in many-body physics. While the density matrix renormalization group (DMRG) has been established as a practically useful algorithm for finding the ground state in one-dimensional systems, a provably efficient and accurate algorithm remained elusive until the introduction of the rigorous renormalization group (RRG) by Landau [Nat. Phys. 11, 566 (2015)1745-247310.1038/nphys3345]. In this paper, we study the accuracy and performance of a numerical implementation of RRG at first-order phase transitions and in symmetry-protected topological phases. Our study is motivated by the question of when RRG might provide a useful complement to the more established DMRG technique. In particular, despite its general utility, DMRG can give unreliable results near first-order phase transitions and in topological phases, since its local update procedure can fail to adequately explore (near-)degenerate manifolds. Furthermore, the rigorous theoretical underpinnings of RRG, meanwhile, suggest that it should not suffer from the same difficulties. We show this optimism is justified, and that RRG indeed determines well-ordered, accurate energies even when DMRG does not. Moreover, our performance analysis indicates that in certain circumstances seeding DMRG with states determined by coarse runs of RRG may provide an advantage over simply performing DMRG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ab Initio Quantum Information Processor Design with Single-Molecule Magnets: A Multiscale Modeling Approach (Final Report)

This final report summarizes the team's efforts to develop a multiscale modeling approach that ranges from different levels of ab-initio quantum chemistry simulations to effective models and time-dependent external control, and to use this approach to systematically design quantum information processors with TbPc 2 single-molecule magnets. The impact of the work is two-fold: (i) New quantum chemistry simulation techniques capable of treating complex, multiscale problems such as the TbPc 2 molecule were developed, and (ii) the prospects for building quantum processors based on single-molecule magnets coupled by superconducting transmission line resonators were analyzed. The outcomes of this project revealed that current technology is at the cusp of being able to realize the main components of such a processor, and they highlighted the need to achieve stronger molecule-resonator interactions to enhance the viability of this approach. The multiscale modeling techniques developed during this project are general and transferable to other molecules and will thus have a broad impact on the field of quantum chemistry. Methods for controlling and simulating many coupled qubits developed here will also impact other quantum information technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗