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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 1,009 records · Page 56
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DOE OSTI2016

Electron-phonon interaction within classical molecular dynamics

Here, we present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio -type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Numerical study of the temperature dependence of the NMR relaxation rate across the superfluid–Bose glass transition in one dimension

Here, we study the nuclear magnetic resonance (NMR) spin-lattice relaxation rate 1/ T 1 1 in random one-dimensional spin chains as a function of the temperature and disorder strength. In the zero temperature limit, the system displays a disorder-induced quantum phase transition between a critical Tomonaga-Luttinger liquid (TLL) phase and a localized Bose glass phase. The 1/ T 1 is investigated across this transition using large-scale simulations based on matrix product state techniques. We find that this quantity can detect the transition and probe the value of the dimensionless TLL parameter K . We also compute the NMR relaxation rate distributions for each temperature and disorder strength considered. In particular, we discuss the applicability of the stretched exponential fit to the return-to-equilibrium function to extract the 1/ T 1 experimentally. The results presented here should provide valuable insights in regards of future NMR experiments in realistic disordered spin compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structural, Spectroscopic, Antimicrobial Activity and DFT Studies on 4-Methyl-N-(4-methylphenylsulfonyl)-N-phenylbenzenesulfonamide

This study reports the structural characterization of a disulfonimide derivative, 4-methyl-N-(4-methylphenylsulfonyl)-N-phenylbenzenesulfonamide (MPBSA), using spectroscopic and quantum chemical methods. The molecule was characterized with FT-IR, {sup 1}H {sup 13}C NMR and UV-Vis spectroscopies. Quantum chemical calculations of molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO) {sup 1}H and {sup 13}C-NMR chemical shifts of the compound were carried out by using density functional method (DFT) at B3LYP/6−311++G(d,p) level of theory. Electronic absorption spectra of the compound have been computed using the time-dependent density functional theory (TD-DFT) method at the same level. A satisfactory consistency between the experimental and theoretical findings was obtained. The antimicrobial activity screening of the compound was performed on some bacteria and fungus species using microdilution method. The results showed that the title molecule have noteworthy antibacterial and antifungal activities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Entanglement spectra of stabilizer codes: A window into gapped quantum phases of matter

The entanglement spectrum (ES) provides a barometer of quantum entanglement and encodes physical information beyond that contained in the entanglement entropy. In this paper, we explore the ES of stabilizer codes, which furnish exactly solvable models for a plethora of gapped quantum phases of matter. Studying the ES for stabilizer Hamiltonians in the presence of arbitrary weak local perturbations thus allows us to develop a general framework within which the entanglement features of gapped topological phases can be computed and contrasted. In particular, we study models harboring fracton order, both type-I and type-II, and compare the resulting ES with that of both conventional topological order and of (strong) subsystem symmetry protected topological (SSPT) states. We find that nonlocal surface stabilizers (NLSS), a set of symmetries of the Hamiltonian which form on the boundary of the entanglement cut, act as purveyors of universal nonlocal features appearing in the entanglement spectrum. While in conventional topological orders and fracton orders, the NLSS retain a form of topological invariance with respect to the entanglement cut, subsystem symmetric systems—fracton and SSPT phases—additionally show a nontrivial geometric dependence on the entanglement cut, corresponding to the subsystem symmetry. This sheds further light on the interplay between geometric and topological effects in fracton phases of matter and demonstrates that strong SSPT phases harbour a measure of quasilocal entanglement beyond that encountered in conventional SPT phases. Here, we further show that a version of the edge-entanglement correspondence, established earlier for gapped two-dimensional topological phases, also holds for gapped three-dimensional fracton models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Real-time quantum error correction beyond break-even

The ambition of harnessing the quantum for computation is at odds with the fundamental phenomenon of decoherence. The purpose of quantum error correction (QEC) is to counteract the natural tendency of a complex system to decohere. This cooperative process, which requires participation of multiple quantum and classical components, creates a special type of dissipation that removes the entropy caused by the errors faster than the rate at which these errors corrupt the stored quantum information. Previous experimental attempts to engineer such a process faced an excessive generation of errors that overwhelmed the error-correcting capability of the process itself. Whether it is practically possible to utilize QEC for extending quantum coherence thus remains an open question. We answer it by demonstrating a fully stabilized and error-corrected logical qubit whose quantum coherence is significantly longer than that of all the imperfect quantum components involved in the QEC process, beating the best of them with a coherence gain of G=2.27±0.07. Here we achieve this performance by combining innovations in several domains including the fabrication of superconducting quantum circuits and model-free reinforcement learning.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Memory cell operation based on small Josephson junctions arrays

Here in this article we analyze a cryogenic memory cell circuit based on a small coupled array of Josephson junctions. All the basic memory operations (e.g., write, read, and reset) are implemented on the same circuit and different junctions in the array can in principle be utilized for these operations. The presented memory operation paradigm is fundamentally different from conventional single quantum flux operation logics (SFQ). As an example, we demonstrate memory operation driven by a SFQ pulse employing an inductively coupled array of three Josephson junctions. We have chosen realistic Josephson junction parameters based on state-of-the-art fabrication capabilities and have calculated access times and access energies for basic memory cell operations. We also implemented an optimization procedure based on the simulated annealing algorithm to calculate the optimized and typical values of access times and access energies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Two-dimensional spin liquid behaviour in the triangular-honeycomb antiferromagnet TbInO 3

Spin liquid ground states are predicted to arise within several distinct scenarios in condensed matter physics. The observation of these disordered magnetic states is particularly pervasive among a class of materials known as frustrated magnets, in which the competition between various magnetic exchange interactions prevents the system from adopting long-range magnetic order at low temperatures. Spin liquids continue to be of great interest due to their exotic nature and the possibility that they may support fractionalized excitations, such as Majorana fermions. Systems that allow for such phenomena are not only fascinating from a fundamental perspective but may also be practically significant in future technologies based on quantum computation. Here we show that the underlying antiferromagnetic sublattice in TbInO 3 can undergo a crystal field-induced distortion of its buckled triangular arrangement to one based on a honeycomb. The absence of a conventional magnetic ordering transition at the lowest measurable temperatures indicates that another critical mechanism must govern in the ground-state selection of TbInO 3 . Here, we suggest that anisotropic exchange interactions—mediated through strong spin–orbit coupling on the emergent honeycomb lattice of TbInO 3 —give rise to a highly frustrated spin liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Jarzynski Equality for Conditional Stochastic Work

It has been established that the inclusive work for classical, Hamiltonian dynamics is equivalent to the two-time energy measurement paradigm in isolated quantum systems. However, a plethora of other notions of quantum work has emerged, and thus the natural question arises whether any other quantum notion can provide motivation for purely classical considerations. In the present analysis, we propose the conditional stochastic work for classical, Hamiltonian dynamics, which is inspired by the one-time measurement approach. This novel notion is built upon the change of expectation value of the energy conditioned on the initial energy surface. As main results, we obtain a generalized Jarzynski equality and a sharper maximum work theorem, which account for how non-adiabatic the process is. Our findings are illustrated with the parametric harmonic oscillator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structural transition in sputter-deposited amorphous germanium films by aging at ambient temperature

The structure of amorphous Ge (a-Ge) films prepared by sputter-deposition and the effects of aging at ambient temperature and pressure were studied by pair-distribution-function (PDF) analysis from electron scattering and molecular dynamics simulations. The PDFs of the as-deposited and aged samples for 3–13 months showed that the major peaks for Ge-Ge bonds decrease in intensity and broaden with aging for up to 7 months. In the PDFs of a-Ge of molecular dynamics simulation obtained by quenching liquid at different rates, the major peak intensities of a slowly cooled model are higher than those of a rapidly cooled model. Analyses on short- and medium-range configurations show that the slowly cooled model includes a certain amount of medium-range ordered (MRO) clusters, while the rapidly cooled model includes liquid-like configurations rather than MRO clusters. The similarity between experimental and computational PDFs implies that as-deposited films are similar in structure to the slowly cooled model, whereas the fully aged films are similar to the rapidly cooled model. It is assumed that as they undergo room-temperature aging, the MRO clusters disintegrate and transform into liquid-like regions in the same matrix. This transition in local configurations is discussed in terms of instability and the non-equilibrium of nanoclusters produced by a vapor-deposition process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Multireference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model

We present a multireference configuration mixing scheme for describing ground and excited states, with well-defined spin and space-group symmetry quantum numbers, of the one-dimensional Hubbard model with nearest-neighbor hopping and periodic boundary conditions. Within this scheme, each state is expanded in terms of nonorthogonal and variationally determined symmetry-projected configurations. The results for lattices up to 30 and 50 sites compare well with the exact Lieb-Wu solutions as well as with results from other state-of-the-art approximations. In addition to spin-spin correlation functions in real space and magnetic structure factors, we present results for spectral functions and density of states computed with an Ansatz whose quality can be well controlled by the number of symmetry-projected configurations used to approximate the systems with $N_e$ and $N_e±1$ electrons. The intrinsic symmetry-broken determinants resulting from the variational calculations have rich structures in terms of defects that can be regarded as basic units of quantum fluctuations. Given the quality of the results here reported, as well as the parallelization properties of the considered scheme, we believe that symmetry-projection techniques, which have found ample applications in nuclear structure physics, deserve further attention in the study of low-dimensional correlated many-electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Sparse non-Markovian Noise Modeling of Transmon-Based Multi-Qubit Operations

The influence of noise on quantum dynamics is one of the main factors preventing current quantum processors from performing accurate quantum computations. Sufficient noise characterization and modeling can provide key insights into the effect of noise on quantum algorithms and inform the design of targeted error protection protocols. However, constructing effective noise models that are sparse in model parameters, yet predictive can be challenging. In this work, we present an approach for effective noise modeling of multi-qubit operations on transmon-based devices. Through a comprehensive characterization of seven devices offered by the IBM Quantum Platform, we show that the model can capture and predict a wide range of single- and two-qubit behaviors, including non-Markovian effects resulting from spatiotemporally correlated noise sources. The model’s predictive power is further highlighted through multi-qubit dynamical decoupling demonstrations and an implementation of the variational quantum eigensolver. As a training proxy for the hardware, we show that the model can predict expectation values within a relative error of 0.5%; this is a sevenfold improvement over default hardware noise models. Through these demonstrations, we highlight key error sources in superconducting qubits and illustrate the utility of reduced noise models for predicting hardware dynamics.

open quantum systems & decoherence↗
DOE OSTI2017

Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase

This is the final technical report. We briefly describe some selected results below. Developments in density matrix embedding. DMET is a quantum embedding theory that we introduced at the beginning of the last funding period, around 2012-2013. Since the first DMET papers, which demonstrated proof-of- principle calculations on the Hubbard model and hydrogen rings, we have carried out a number of different developments, including: Extending the DMET technology to compute broken symmetry phases, including magnetic phases and super- conductivity (Pub. 13); Calibrating the accuracy of DMET and its cluster size convergence against other methods, and formulation of a dynamical cluster analog (Pubs. 4, 10) (see Fig. 1); Implementing DMET for ab-initio molecular calculations, and exploring different self-consistency criteria (Pubs. 9, 14); Using embedding to defi ne quantum classical interfaces Pub. 2; Formulating DMET for spectral functions (Pub. 7) (see Fig. 1); Extending DMET to coupled fermion-boson problems (Pub. 12). Together with these embedding developments, we have also implemented a wide variety of impurity solvers within our DMET framework, including DMRG (Pub. 3), AFQMC (Pub. 10), and coupled cluster theory (CC) (Pub. 9).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Machine learning $\mathbb{Z}_2$ quantum spin liquids with quasiparticle statistics

After decades of progress and effort, obtaining a phase diagram for a strongly correlated topological system still remains a challenge. Although in principle one could turn to Wilson loops and long-range entanglement, evaluating these nonlocal observables at many points in phase space can be prohibitively costly. With growing excitement over topological quantum computation comes the need for an efficient approach for obtaining topological phase diagrams. In this report we turn to machine learning using quantum loop topography (QLT), a notion we have recently introduced. Specifically, we propose a construction of QLT that is sensitive to quasiparticle statistics. We then use mutual statistics between the spinons and visons to detect a $\mathbb{Z}_2$ quantum spin liquid in a multiparameter phase space. We successfully obtain the quantum phase boundary between the topological and trivial phases using a simple feed-forward neural network. Furthermore, we demonstrate advantages of our approach for the evaluation of phase diagrams relating to speed and storage. Such statistics-based machine learning of topological phases opens new efficient routes to studying topological phase diagrams in strongly correlated systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantum many-body effects in x-ray spectra efficiently computed using a basic graph algorithm

The mounting interest in using x-ray spectroscopy for refined materials characterization calls for an accurate electronic-structure theory to interpret the x-ray near-edge fine structure. Here, we propose an efficient and unified framework to describe all the many-electron processes in a Fermi liquid after a sudden perturbation (such as a core hole). This problem has been visited by the Mahan-Noziéres-De Dominicis (MND) theory, but it is intractable to implement various Feynman diagrams within first-principles calculations. In our report, we adopt a nondiagrammatic approach and treat all the many-electron processes in the MND theory on an equal footing. Starting from a recently introduced determinant formalism [Phys. Rev. Lett. 118, 096402 (2017)], we exploit the linear dependence of determinants describing different final states involved in the spectral calculations. An elementary graph algorithm, breadth-first search, can be used to quickly identify the important determinants for shaping the spectrum, which avoids the need to evaluate a great number of vanishingly small terms. This search algorithm is performed over the tree-structure of the many-body expansion, which mimics a path-finding process. We demonstrate that the determinantal approach is computationally inexpensive even for obtaining x-ray spectra of extended systems. Using Kohn-Sham orbitals from two self-consistent fields (ground and core-excited state) as input for constructing the determinants, the calculated x-ray spectra for a number of transition metal oxides are in good agreement with experiments. Many-electron aspects beyond the Bethe-Salpeter equation, as captured by this approach, are also discussed, such as shakeup excitations and many-body wave function overlap considered in Anderson's orthogonality catastrophe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Engineering magnetic topological insulators in Eu 5 M 2 X 6 Zintl compounds

Magnetic topological insulators provide a prominent material platform for quantum anomalous Hall physics and axion electrodynamics. However, the lack of material realizations with cleanly gapped surfaces hinders technological utilization of these exotic quantum phenomena. Here, using the Zintl concept and the properties of nonsymmorphic space groups, we computationally engineer magnetic topological insulators. Specifically, we explore Eu 5 M 2 X 6 (M=metal, X=pnictide) Zintl compounds and find that Eu 5 Ga 2 Sb 6 , Eu 5 Tl 2 Sb 6 , and Eu 5 In 2 Bi 6 form stable structures with nontrivial Z 2 indices. We also show that epitaxial and uniaxial strain can be used to control the Z 2 index and the bulk energy gap. Lastly, we discuss experimental progress towards the synthesis of the proposed candidates and provide insights that can be used in the search for robust magnetic topological insulators in Zintl compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum order by disorder in frustrated spin nanotubes

Here we investigate quantum order by disorder in a frustrated spin nanotube formed by wrapping a J1–J2 Heisenberg model at 45° around a cylinder. Using Schwinger boson theory and density matrix renormalization group (DMRG), we have computed the ground-state phase diagram to reveal a Z2 phase in which collinear spin stripes form a right- or left-handed helix around the nanotube. We have derived an analytic estimate for the critical η c = J 1 /2J 2 of the Z 2 -helical phase transition, which is in agreement with the DMRG results. By evaluating the entanglement spectrum and nonlocal string order parameters we discuss the topology of the Z 2 -helical phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Machine learning for many-body physics: The case of the Anderson impurity model

We applied machine learning methods in order to find the Green's function of the Anderson impurity model, a basic model system of quantum many-body condensed-matter physics. Furthermore, different methods of parametrizing the Green's function are investigated; a representation in terms of Legendre polynomials is found to be superior due to its limited number of coefficients and its applicability to state of the art methods of solution. The dependence of the errors on the size of the training set is determined. Our results indicate that a machine learning approach to dynamical mean-field theory may be feasible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Tensor Network Quantum Virtual Machine for Simulating Quantum Circuits at Exascale

The numerical simulation of quantum circuits is an indispensable tool for development, verification, and validation of hybrid quantum-classical algorithms intended for near-term quantum co-processors. The emergence of exascale high-performance computing (HPC) platforms presents new opportunities for pushing the boundaries of quantum circuit simulation. Here, we present a modernized version of the Tensor Network Quantum Virtual Machine (TNQVM) that serves as the quantum circuit simulation backend in the eXtreme-scale ACCelerator (XACC) framework. The new version is based on the scalable tensor network processing library ExaTN (Exascale Tensor Networks). It provides multiple configurable quantum circuit simulators that perform either an exact quantum circuit simulation via the full tensor network contraction or an approximate simulation via a suitably chosen tensor factorization scheme. Upon necessity, stochastic noise modeling from real quantum processors is incorporated into the simulations by modeling quantum channels with Kraus tensors. By combining the portable XACC quantum programming frontend and the scalable ExaTN numerical processing backend, we introduce an end-to-end virtual quantum development environment that can scale from laptops to future exascale platforms. We report initial benchmarks of our framework, which include a demonstration of the distributed execution, incorporation of quantum decoherence models, and simulation of the random quantum circuits used for the certification of quantum supremacy on Google’s Sycamore superconducting architecture.

Nguyen, Thien↗