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DOE OSTI2015

Lattice stability and high-pressure melting mechanism of dense hydrogen up to 1.5 TPa

Lattice stability and metastability, as well as melting, are vital features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic hydrogen are investigated up to 1.5 TPa. The computations show that the classical superheating degree is about 100 K, and the classical melting curve becomes flat at a level of 350 K when beyond 500 GPa. This data allows us to estimate the well depth and the potential barriers that must be overcome when the crystal melts. Inclusion of nuclear quantum effects (NQE) using path integral molecular dynamics (PIMD) predicts that both superheating limit and melting temperature are lowered to below room temperature, but the latter never reaches absolute zero. Detailed analysis indicates that the melting is thermally activated, rather than driven by pure zero-point motion (ZPM). This argument was further supported by extensive PIMD simulations, demonstrating the stability of Fddd structure against liquefaction at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Stability of fractional Chern insulators with a non-Landau level continuum limit

The stability of fractional Chern insulators is widely believed to be predicted by the resemblance of their single-particle spectra to Landau levels. Here we investigate the scope of this geometric stability hypothesis by analyzing the stability of a set of fractional Chern insulators that explicitly do not have a Landau level continuum limit. By computing the many-body spectra of Laughlin states in a generalized Hofstadter model, we analyze the relationship between single-particle metrics, such as trace inequality saturation, and many-body metrics, such as the magnitude of the many-body and entanglement gaps. We show numerically that the geometric stability hypothesis holds for Chern bands that are not continuously connected to Landau levels, as well as conventional Chern bands, albeit often requiring larger system sizes to converge for these configurations.

2-dimensional systems↗

DOE OSTI2024

Disentangling the physics of the attractive Hubbard model as a fully interacting model of fermions via the accessible and symmetry-resolved entanglement entropies

The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information science has demonstrated that more global diagnostics of quantum states like the entanglement entropy can provide a complementary and clarifying lens on electronic behavior. One particularly useful measure that can be used to distinguish between quantum and classical sources of entanglement is the accessible entanglement, the entanglement available as a quantum resource for systems subject to conservation laws, such as fixed particle number, due to superselection rules. In this work, we introduce an algorithm and demonstrate how to compute accessible and symmetry-resolved entanglements for interacting fermion systems. This is accomplished by combining an incremental version of the swap algorithm with a recursive auxiliary field quantum Monte Carlo algorithm recently developed by the authors. We apply these tools to study the pairing and charge density waves exhibited in the paradigmatic attractive Hubbard model via entanglement. We find that the particle and spin symmetry-resolved entanglements and their related full probability distribution functions show very clear—and unique—signatures of the underlying electronic behavior even when those features are less pronounced in conventional correlation functions. Altogether, this work provides a systematic means of characterizing the entanglement within quantum systems that can grant a deeper understanding of the complicated electronic behavior that underlies quantum phase transitions and crossovers in many-body systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Tensor network implementation of bulk entanglement spectrum

Many topologically nontrivial states of matter possess gapless degrees of freedom on the boundary, and when these boundary states delocalize into the bulk, a phase transition occurs, and the system becomes topologically trivial. We show that tensor networks provide a natural framework for analyzing such topological phase transitions in terms of the boundary degrees of freedom which mediate it. To do so, we make use of a correspondence between a topologically nontrivial ground state and its phase transition to a trivial phase established in T. Hsieh and L. Fu (arXiv:1305.1949). This involved computing the bulk entanglement spectrum (BES) of the ground state upon tracing out an extensive subsystem. Here, this work implements BES via tensor network representations of ground states. In this framework, the universality class of the quantum critical entanglement Hamiltonian in d spatial dimensions is either derived analytically or mapped to a classical statistical model in d +1 dimensions, which can be studied using Monte Carlo or tensor renormalization-group methods. As an example, we analytically derive the universality classes of topological phase transitions from the spin-1 chain Haldane phase and demonstrate that the Affleck-Kennedy-Lieb-Tasaki (AKLT) wave function (and its generalizations) remarkably contains critical six-vertex (and, in general, eight-vertex) models within it.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Evidence of a short-range incommensurate d-wave charge order from a fermionic two-loop renormalization group calculation of a 2D model with hot spots

The two-loop renormalization group (RG) calculation is considerably extended here for the two-dimensional (2D) fermionic effective field theory model, which includes only the so-called “hot spots” that are connected by the spin-density-wave (SDW) ordering wavevector on a Fermi surface generated by the 2D t−t{sup ′} Hubbard model at low hole doping. We compute the Callan–Symanzik RG equation up to two loops describing the flow of the single-particle Green’s function, the corresponding spectral function, the Fermi velocity, and some of the most important order-parameter susceptibilities in the model at lower energies. As a result, we establish that–in addition to clearly dominant SDW correlations–an approximate (pseudospin) symmetry relating a short-range incommensurated-wave charge order to the d-wave superconducting order indeed emerges at lower energy scales, which is in agreement with recent works available in the literature addressing the 2D spin-fermion model. We derive implications of this possible electronic phase in the ongoing attempt to describe the phenomenology of the pseudogap regime in underdoped cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Benchmarking quantum logic operations relative to thresholds for fault tolerance

Contemporary methods for benchmarking noisy quantum processors typically measure average error rates or process infidelities. However, thresholds for fault-tolerant quantum error correction are given in terms of worst-case error rates—defined via the diamond norm—which can differ from average error rates by orders of magnitude. One method for resolving this discrepancy is to randomize the physical implementation of quantum gates, using techniques like randomized compiling (RC). In this work, we use gate set tomography to perform precision characterization of a set of two-qubit logic gates to study RC on a superconducting quantum processor. We find that, under RC, gate errors are accurately described by a stochastic Pauli noise model without coherent errors, and that spatially correlated coherent errors and non-Markovian errors are strongly suppressed. We further show that the average and worst-case error rates are equal for randomly compiled gates, and measure a maximum worst-case error of 0.0197(3) for our gate set. Our results show that randomized benchmarks are a viable route to both verifying that a quantum processor’s error rates are below a fault-tolerance threshold, and to bounding the failure rates of near-term algorithms, if—and only if—gates are implemented via randomization methods which tailor noise.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Disentangling the role of bond lengths and orbital symmetries in controlling $T_c$ of optimally doped YBa 2 Cu 3 O 7

Optimally doped YBa 2 Cu 3 O 7 (YBCO) has a high critical temperature, at 92 K. It is largely believed that Cooper pairs form in YBCO and other cuprates because of spin fluctuations, but the issue and the detailed mechanism are far from settled. In the present work, we employ a state-of-the-art first-principles ability to compute both the low- and high-energy spin fluctuations in optimally doped YBCO. We benchmark our results against recent inelastic neutron scattering and resonant inelastic x-ray scattering measurements. Further, we use strain as an external parameter to modulate the spin fluctuations and superconductivity. We disentangle the roles of barium-apical oxygen hybridization, interlayer coupling, and orbital symmetries by applying an idealized strain, and also a strain with a fully relaxed structure. We show that shortening the distance between Cu layers is conducive to enhanced Fermi surface nesting, which increases spin fluctuations and drives up $T_c$. However, when the structure is fully relaxed, electrons flow to the $d_{z^2}$ orbital as a consequence of a shortened Ba-O bond, which is detrimental for superconductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Peculiarities of the formation of photonic nanojets by a matrix of dielectric microtoroids

We report the results of theoretical modelling of photonic nanojets (PNJs) formed by laser radiation scattering on a single-layer ordered assembly of dielectric microtoroids placed on the surface of a transparent matrix (silicone film). Using the method of computational electrodynamics (FDTD), the main PNJ parameters (length, width, peak intensity) are analysed under the conditions of mutual influence of the light fields of neighbouring microparticles. It is shown that the main factor affecting the PNJ characteristics under study is the spatial configuration of the radiation-scattering particle, namely, the internal diameter of its cross section. It is found that for certain configurations of toroid placement in a cluster, a PNJ ensemble is implemented with parameters significantly better than those for a single toroid. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Flux-based three-dimensional electrodynamic modeling approach to superconducting circuits and materials

Modeling the behavior of superconducting electronic circuits containing Josephson junctions is crucial for the design of superconducting information processors and devices. In this paper, we introduce DEC-QED, a computational approach for modeling the electrodynamics of superconducting electronic circuits containing Josephson junctions in arbitrary three-dimensional electromagnetic environments. DEC-QED captures the nonlinear response and induced currents in BCS superconductors and accurately captures phenomena such as the Meissner effect, flux quantization, and Josephson effects. Using a spatial coarse-graining formulation based on discrete exterior calculus (DEC), DEC-QED can accurately simulate transient and long-time dynamics in superconductors. Finally, the expression of the entire electrodynamic problem in terms of the gauge-invariant flux field and charges makes the resulting classical field theory suitable for second quantization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Gradient-based stochastic estimation of the density matrix

Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H) ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. Here, we introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S -(d+2)/2d , where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Global Phase Diagram of a Spin-Orbital Kondo Impurity Model and the Suppression of Fermi-Liquid Scale

Many correlated metallic materials are described by Landau Fermi-liquid theory at low energies, but for Hund metals the Fermi-liquid coherence scale $T_{FL}$ is found to be surprisingly small. In this Letter, we study the simplest impurity model relevant for Hund metals, the three-channel spin-orbital Kondo model, using the numerical renormalization group (NRG) method and compute its global phase diagram. In this framework, $T_{FL}$ becomes arbitrarily small close to two new quantum critical points that we identify by tuning the spin or spin-orbital Kondo couplings into the ferromagnetic regimes. We find quantum phase transitions to a singular Fermi-liquid or a novel non-Fermi-liquid phase. The new non-Fermi-liquid phase shows frustrated behavior involving alternating overscreenings in spin and orbital sectors, with universal power laws in the spin (ω -1/5 ), orbital (ω 1/ 5 ) and spin-orbital (ω 1 ) dynamical susceptibilities. These power laws, and the NRG eigenlevel spectra, can be fully understood using conformal field theory arguments, which also clarify the nature of the non-Fermi-liquid phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

The Quantum Hydrodynamic Description of Tunneling

The quantum hydrodynamic approach is based on the de Broglie-Bohm formulation of quantum mechanics. The resulting fluid-like equations of motion describe the flow of probability and an accurate solution to these equations is equivalent to solving the time-dependent Schroedinger equation. Furthermore, the hydrodynamic approach provides new insight into the mechanisms as well as an alternative computational approach for treating tunneling phenomena. New concepts include well-defined 'quantum trajectories', 'quantum potential', and 'quantum force' all of which have classical analogues. The quantum potential and its associated force give rise to all quantum mechanical effects such as zero point energy, tunneling, and interference. A new numerical approach called the Iterative Finite Difference Method (IFDM) will be discussed. The IFDM is used to solve the set of non-linear coupled hydrodynamic equations. It is 2nd-order accurate in both space and time and exhibits exponential convergence with respect to the iteration count. The stability and computational efficiency of the IFDM is significantly improved by using a 'smart' Eulerian grid which has the same computational advantages as a Lagrangian or Arbitrary Lagrangian Eulerian (ALE) grid. The IFDM is also capable of treating anharmonic potentials. Example calculations using the IFDM will be presented which include: a one-dimensional Gaussian wave packet tunneling through an Eckart barrier, a one-dimensional bound-state Morse oscillator, and a two-dimensional (2D) model collinear reaction using an anharmonic potential energy surface. Approximate treatments of the quantum hydrodynamic equations will also be discussed which could allow scaling of the calculations to hundreds of degrees of freedom which is important for treating tunneling phenomena in condensed phase systems.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Kagome bands disguised in a coloring-triangle lattice

The kagome bands hosting exotic quantum phases generally and understandably pertain only to a kagome lattice. This has severely hampered the research of kagome physics due to the lack of real kagome-lattice materials. Interestingly, we discover that a coloring-triangle (CT) lattice, named after color-triangle tiling, also hosts kagome bands. We demonstrate first theoretically the equivalency between the kagome and CT lattices, and then computationally in photonic (waveguide lattice) and electronic (Au overlayer on electride Ca 2 N surface) systems by first-principles calculations. The theory can be generalized to even distorted kagome and CT lattices to exhibit ideal kagome bands. Furthermore, our findings open an avenue to explore the alluding kagome physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Investigation of the dynamics of a nonlinear optical response in glassy chalcogenide semiconductors by the pump – probe method

An analysis of the results of measurements by using the pump – probe method with a femtosecond resolution in time and computer simulation of the charge carrier kinetics have revealed two types of a nonlinear optical response in samples of chalcogenide glasses belonging to the As – S – Se system, irradiated by 50-fs laser pulses with a wavelength of 0.79 μm. The difference in the nonlinear dynamics is due to the difference in the photoexcitation character, because laser radiation can be absorbed either through bound states in the band gap or without their participation, depending on the ratio of the pump photon energy to the bandgap energy. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Competition between magnetic order and charge localization in Na 2 IrO 3 thin crystal devices thin crystal devices

Spin orbit assisted Mott insulators such as sodium iridate (Na 2 IrO 3 ) have been an important subject of study in recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects, and a honeycomb arrangement of ions bring exciting ground states, predicted in the frame of the Kitaev model. The insulating character of Na 2 IrO 3 has hampered its integration to an electronic device, desirable for applications, such as the manipulation of quasiparticles interesting for topological quantum computing. Here we show through electronic transport measurements supported by angle-resolved photoemission spectroscopy (ARPES) experiments, that electronic transport in Na 2 IrO 3 is ruled by variable range hopping and it is strongly dependent on the magnetic ordering transition known for bulk Na 2 IrO 3 , as well as on external electric fields. Furthermore, electronic transport measurements allow us to deduce a value for the localization length and the density of states in our Na 2 IrO 3 thin crystal devices, and offer an alternative approach to study insulating 2D-materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Dynamics of the Mott to superfluid quantum phase transition in the truncated Wigner approximation

The quantum phase transition from the Mott insulator state to the superfluid in the Bose-Hubbard model is investigated. We research one, two and three dimensional lattices in the truncated Wigner approximation. We compute both kinetic and potential energy and they turn out to have a power law behaviour as a function of the transition rate, with the power equal to 1/3. The same applies to the total energy in a system with a harmonic trap, which is usually present in the experimental set-up. These observations are in agreement with the experiment of, where such scalings were also observed and the power of the decay was numerically close to 1/3. The results confirm the Kibble-Zurek (adiabatic-impulse-adiabatic approximation) scenario for this transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Statistical mechanics of the cluster Ising model

We study a Hamiltonian system describing a three-spin-1/2 clusterlike interaction competing with an Ising-like antiferromagnetic interaction. We compute free energy, spin-correlation functions, and entanglement both in the ground and in thermal states. The model undergoes a quantum phase transition between an Ising phase with a nonvanishing magnetization and a cluster phase characterized by a string order. Any two-spin entanglement is found to vanish in both quantum phases because of a nontrivial correlation pattern. Nevertheless, the residual multipartite entanglement is maximal in the cluster phase and dependent on the magnetization in the Ising phase. We study the block entropy at the critical point and calculate the central charge of the system, showing that the criticality of the system is beyond the Ising universality class.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description

Here we show how an accurate first-principles treatment of the antiferromagnetic ground state of La 2 CuO 4 can be obtained without invoking any free parameters such as the Hubbard U. The magnitude and orientation of our theoretically predicted magnetic moment of 0.495μ B on Cu sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange coupling (-138 meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hund's splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study thus opens up a pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.

36 MATERIALS SCIENCE↗