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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Adaptive job and resource management for the growing quantum cloud

As the popularity of quantum computing continues to grow, efficient quantum machine access over the cloud is critical to both academic and industry researchers across the globe. And as cloud quantum computing demands increase exponentially, the analysis of resource consumption and execution characteristics are key to efficient management of jobs and resources at both the vendor-end as well as the client-end. While the analysis and optimization of job / resource consumption and management are popular in the classical HPC domain, it is severely lacking for more nascent technology like quantum computing.This paper proposes optimized adaptive job scheduling to the quantum cloud taking note of primary characteristics such as queuing times and fidelity trends across machines, as well as other characteristics such as quality of service guarantees and machine calibration constraints. Key components of the proposal include a) a prediction model which predicts fidelity trends across machine based on compiled circuit features such as circuit depth and different forms of errors, as well as b) queuing time prediction for each machine based on execution time estimations. Altogether, this proposal is evaluated on simulated IBM machines across a diverse set of quantum applications and system loading scenarios, and is able to reduce wait times by over 3x and improve fidelity by over 40% on specific usecases, when compared to traditional job schedulers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Large-Scale, GPU-Enhanced DFTB Approaches for Probing Multi-Component Alloys

The major goals of the project are to develop and apply GPU-enhanced density functional theory tight binding (DFTB) calculations for efficient simulations of structural materials of alloy systems. The figure below depicts the GPU algorithmic developments on the left that will be carried out, and the solid-state structures on the right are representative of the complex alloys that can be computed with the GPU-enhanced DFTB approach. The methodology and tools developed in this project encompass accurate intermolecular potentials and GPU enhancements to the density functional tight binding (DFTB) approach for high-throughput ab initio molecular dynamics calculations of multi-component alloys at elevated temperatures. While classical molecular dynamics can handle hundreds of thousands of atoms, it cannot provide a first-principles based description of large, multi-component alloys at the predictive quantum level. At the other extreme, conventional Kohn-Sham DFT methods can probe the true quantum nature of chemical systems; however, these methods cannot tackle the large sizes relevant to these multi-component systems. The DFTB-based ab initio molecular dynamics approach (coupled with our in-house GPU capabilities for enhanced speed) used in this project provides a viable approach for probing these large systems at a quantum level of detail that is significantly faster than current first-principle methods Collectively, the capabilities developed in this project directly respond to DOE HBCU-OMI, AOI 2-1 initiatives by (1) enabling accurate and efficient predictions and (2) bringing a fundamental understanding of structural interactions in these complex systems at elevated temperatures.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Field–potential finite-difference time-domain (FiPo FDTD) technique for computational electromagnetics

Modeling light–matter interactions at the nanoscale requires accurate handling of coupled quantum and electromagnetic systems. This coupling requires information about the electric scalar potential Φ and the magnetic vector potential A, which are not typically calculated in standard computational electromagnetics implementations. To that end, we have developed a field–potential finite-difference time-domain (FiPo FDTD) algorithm, which solves a set of first-order equations for Φ and A alongside equations for the electric and magnetic fields E and H. The FiPo Basic code is essentially conventional FDTD, but with an added module that calculates the potentials. The FiPo Hybrid code self-consistently calculates both fields and potentials and is particularly suitable for coupling with quantum electronic transport solvers because it can be sourced by the potentials themselves. To terminate the domain and mimic infinite space, we have derived and implemented a convolutional perfectly matched layer (CPML) absorbing boundary condition for FiPo FDTD whose performance is on par with state-of-the-art CPMLs for standard FDTD. We present FiPo simulation results on several example systems.

Avazpour, L. [University of Wisconsin-Madison, WI ↗
DOE OSTI2021

Toward simulating quantum field theories with controlled phonon-ion dynamics: A hybrid analog-digital approach

Quantum field theories are the cornerstones of modern physics, providing relativistic and quantum mechanical descriptions of physical systems at the most fundamental level. Simulating real-time dynamics within these theories remains elusive in classical computing. This provides a unique opportunity for quantum simulators, which hold the promise of revolutionizing our simulation capabilities. Trapped-ion systems are successful quantum-simulator platforms for quantum many-body physics and can operate in digital, or gate-based, and analog modes. Inspired by the progress in proposing and realizing quantum simulations of a number of relativistic quantum field theories using trapped-ion systems, and by the hybrid analog-digital proposals for simulating interacting boson-fermion models, we propose hybrid analog-digital quantum simulations of selected quantum field theories, taking recent developments to the next level. On one hand, the semi-digital nature of this proposal offers more flexibility in engineering generic model interactions compared with a fully-analog approach. On the other hand, encoding the bosonic fields onto the phonon degrees of freedom of the trapped-ion system allows a more efficient usage of simulator resources, and a more natural implementation of intrinsic quantum operations in such platforms. This opens up new ways for simulating complex dynamics of e.g., Abelian and non-Abelian gauge theories, by combining the benefits of digital and analog schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Anomalous bilayer quantum Hall effect

In parallel to the condensed-matter realization of quantum Hall (Chern insulators), quantum spin Hall (topological insulators), and fractional quantum Hall (fractional Chern insulators) effects, we propose that bilayer flat band (FB) lattices with one FB in each layer constitute solid-state analogs of bilayer quantum Hall (BQH) system, leading to anomalous BQH effect without a magnetic field. By exact diagonalization of a bilayer kagome lattice Hamiltonian, as a prototypical example, we demonstrate the stabilization of excitonic condensate Halperin's (1,1,1) state at the total filling v T = 1 of the two FBs. Furthermore, by tuning the interlayer tunneling and distance between the kagome layers at v T = 2/3, we show phase transitions among Halperin's (3,3,0), spin-singlet (1,1,2), and particle-hole conjugate of Laughlin's 1/3 states, as previously observed in conventional BQH systems. Furthermore, our work opens a new direction in the field of FB physics by demonstrating bilayer FB materials as an attractive avenue for realizing exotic anomalous BQH states including non-Abelian anyons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Probing Quantum Speed Limits with Ultracold Gases

Here, quantum speed limits (QSLs) rule the minimum time for a quantum state to evolve into a distinguishable state in an arbitrary physical process. These fundamental results constrain a notion of distance traveled by the quantum state, known as the Bures angle, in terms of the speed of evolution set by nonadiabatic energy fluctuations. I theoretically propose how to measure QSLs in an ultracold quantum gas confined in a time-dependent harmonic trap. In this highly-dimensional system of continuous variables, quantum tomography is prohibited. Yet, QSLs can be probed whenever the dynamics is self-similar by measuring as a function of time the cloud size of the ultracold gas. This makes it possible to determine the Bures angle and energy fluctuations, as I discuss for various ultracold atomic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Quantum simulations of excited states with active-space downfolded Hamiltonians

Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are amenable for quantum computing. Recent studies performed for several benchmark systems using quantum phase estimation (QPE) algorithms demonstrated that these formulations can recover a significant portion of ground-state dynamical correlation effects that stem from the electron excitations outside of the active space. These results have also been confirmed in studies of ground-state potential energy surfaces using quantum simulators. In this letter, we study the effectiveness of the DUCC formalism in describing excited states. We also emphasize the role of the QPE formalism and its stochastic nature in discovering/identifying excited states or excited-state processes in situations when the knowledge about the true configurational structure of a sought after excited state is limited or postulated (due to the specific physics driving excited-state processes of interest). In this context, we can view the QPE algorithm as an engine for verifying various hypotheses for excited-state processes and providing statistically meaningful results that correspond to the electronic state(s) with the largest overlap with a postulated configurational structure. We illustrate these ideas on examples of strongly cor- related molecular systems, characterized by small energy gaps and high density of quasi-degenerate states around the Fermi level.

quantum chemistry, quantum computing, computationa↗
DOE OSTI2022

Stabilizing and Improving Qubit Coherence by Engineering the Noise Spectrum of Two-Level Systems

Superconducting circuits are a leading platform for quantum computing. However, their coherence times are still limited and exhibit temporal fluctuations. Those phenomena are often attributed to the coupling between qubits and material defects that can be well described as an ensemble of two-level systems (TLSs). Among them, charge fluctuators inside amorphous oxide layers contribute to both low-frequency 1 / f charge noise and high-frequency dielectric loss, causing fast qubit dephasing and relaxation. Moreover, spectral diffusion from mutual TLS interactions varies the noise amplitude over time, fluctuating the qubit lifetime. Here, we propose to mitigate those harmful effects by engineering the relevant TLS noise spectral densities. Specifically, our protocols smooth the high-frequency noise spectrum and suppress the low-frequency noise amplitude via depolarizing and dephasing the TLSs, respectively. As a result, we predict a drastic stabilization in qubit lifetime and an increase in qubit pure dephasing time. Our detailed analysis of feasible experimental implementations shows that the improvement is not compromised by spurious coupling from the applied noise to the qubit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2003

Quantum Adiabatic Algorithms and Large Spin Tunnelling

We provide a theoretical study of the quantum adiabatic evolution algorithm with different evolution paths proposed in this paper. The algorithm is applied to a random binary optimization problem (a version of the 3-Satisfiability problem) where the n-bit cost function is symmetric with respect to the permutation of individual bits. The evolution paths are produced, using the generic control Hamiltonians H (r) that preserve the bit symmetry of the underlying optimization problem. In the case where the ground state of H(0) coincides with the totally-symmetric state of an n-qubit system the algorithm dynamics is completely described in terms of the motion of a spin-n/2. We show that different control Hamiltonians can be parameterized by a set of independent parameters that are expansion coefficients of H (r) in a certain universal set of operators. Only one of these operators can be responsible for avoiding the tunnelling in the spin-n/2 system during the quantum adiabatic algorithm. We show that it is possible to select a coefficient for this operator that guarantees a polynomial complexity of the algorithm for all problem instances. We show that a successful evolution path of the algorithm always corresponds to the trajectory of a classical spin-n/2 and provide a complete characterization of such paths.

Boulatov, A.↗
DOE OSTI2026

Universal monitored dynamics in multimode bosonic systems

We propose a route to study monitored many-body dynamics in multimode bosonic systems using circuit quantum electrodynamics. In this experimental setting, we construct several bosonic models comprising brickwork circuits built from beam-splitter gates, local parity measurements, and optional on-site Hubbard interactions, and diagnose their monitored dynamics via ancilla purification and a learnability-based probe. Under parity measurements, generic gate sets exhibit behavior that is largely consistent with a conventional measurement-induced phase transition, while a special class of beam-splitter circuits shows an apparent critical-like high-measurement regime in which purification times scale linearly with system size. We show that for realistic noise, gate, and measurement rates, these signatures are observable with near-term circuit QED hardware.

Patel, Shivam [Rutgers U., Piscataway]↗
DOE OSTI2025

Quantum computing universal thermalization dynamics in a (2 + 1)D Lattice Gauge Theory

Simulating non-equilibrium phenomena in strongly-interacting quantum many-body systems, including thermalization, is a promising application of near-term and future quantum computation. By performing experiments on a digital quantum computer consisting of fully-connected optically-controlled trapped ions, we study the role of entanglement in the thermalization dynamics of a Z 2 lattice gauge theory in 2+1 spacetime dimensions. Using randomized-measurement protocols, we efficiently learn a classical approximation of non-equilibrium states that yields the gap-ratio distribution and the spectral form factor of the entanglement Hamiltonian. These observables exhibit universal early-time signals for quantum chaos, a prerequisite for thermalization. Our work, therefore, establishes quantum computers as robust tools for studying universal features of thermalization in complex many-body systems, including in gauge theories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Few is different: deciphering many-body dynamics in mesoscopic quantum gases

Emergent macroscopic descriptions of matter, such as hydrodynamics, are central to our description of complex physical systems across a wide spectrum of energy scales. The conventional understanding of these many-body phenomena has recently been shaken by a number of experimental findings. Collective behavior of matter has been observed in mesoscopic systems, such as high-energy hadron–hadron collisions, or ultracold gases with only a few strongly interacting fermions. In such systems, the separation of scales between macroscopic and microscopic dynamics (at the heart of any effective theory) is inapplicable. To address the conceptual challenges that arise from these observations and explore the universality of emergent descriptions of matter, the EMMI Rapid Reaction Task Force was assembled. This document summarizes the RRTF discussions on recent theoretical and experimental advances in this rapidly developing field. Leveraging technological breakthroughs in the control of quantum systems, we can now quantitatively explore what it means for a system to exhibit behavior beyond the sum of its individual parts. In particular, the report highlights how the (in)applicability of hydrodynamics and other effective theories can be probed across three principal frontiers: the size frontier, the equilibrium frontier, and the interaction frontier.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Stochastic Maxwell-Bloch equations for modeling amplified spontaneous emission

An approach for studying atom-radiation interaction has been developed, associating quantum operators with stochastic variables governed by discrete Heisenberg equations. This framework models general multilevel atomic systems using the paraxial approximation in both single- and multipass configurations. Simulation results for x-ray laser oscillators with parameters of interest are presented. Finally, the stochastic model is efficient to solve, as the required computational resources scale linearly with the number of emitters, and it may be applicable to various other quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Incorporation of erbium ions into thin-film lithium niobate integrated photonics

As an active material with favorable linear and nonlinear optical properties, thin-film lithium niobate has demonstrated its potential in integrated photonics. Integration with rare-earth ions, which are promising candidates for quantum memories and transducers, will enrich the system with new applications in quantum information processing. In this work, we investigate the optical properties at 1.5 μm wavelengths of rare-earth ions (Er 3+ ) implanted in thin-film lithium niobate waveguides and micro-ring resonators. Optical quality factors near a million after post-annealing show that ion implantation damage can be repaired. The transition linewidth and fluorescence lifetime of erbium ions are characterized. The ion-cavity coupling is observed through a Purcell enhanced fluorescence from which a Purcell factor of 3.8 ± 0.5, compared with waveguide lifetime, is extracted. This platform is compatible with top-down lithography processes and leads to a scalable path for controlling spin-photon interfaces in photonic circuits.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Ferritin-Templated Quantum-Dots for Quantum Logic Gates

Quantum logic gates (QLGs) or other logic systems are based on quantum-dots (QD) with a stringent requirement of size uniformity. The QD are widely known building units for QLGs. The size control of QD is a critical issue in quantum-dot fabrication. The work presented here offers a new method to develop quantum-dots using a bio-template, called ferritin, that ensures QD production in uniform size of nano-scale proportion. The bio-template for uniform yield of QD is based on a ferritin protein that allows reconstitution of core material through the reduction and chelation processes. One of the biggest challenges for developing QLG is the requirement of ordered and uniform size of QD for arrays on a substrate with nanometer precision. The QD development by bio-template includes the electrochemical/chemical reconsitution of ferritins with different core materials, such as iron, cobalt, manganese, platinum, and nickel. The other bio-template method used in our laboratory is dendrimers, precisely defined chemical structures. With ferritin-templated QD, we fabricated the heptagonshaped patterned array via direct nano manipulation of the ferritin molecules with a tip of atomic force microscope (AFM). We also designed various nanofabrication methods of QD arrays using a wide range manipulation techniques. The precise control of the ferritin-templated QD for a patterned arrangement are offered by various methods, such as a site-specific immobilization of thiolated ferritins through local oxidation using the AFM tip, ferritin arrays induced by gold nanoparticle manipulation, thiolated ferritin positioning by shaving method, etc. In the signal measurements, the current-voltage curve is obtained by measuring the current through the ferritin, between the tip and the substrate for potential sweeping or at constant potential. The measured resistance near zero bias was 1.8 teraohm for single holoferritin and 5.7 teraohm for single apoferritin, respectively.

Choi, Sang H.↗
NASA NTRS1978

The 1.06 optical receiver

High performance 1.06 micron m avalanche photodetectors (APDs), fabricated in the GaAlSb system, have high quantum efficiency (90 percent), high speed (risetime less than 60 ps) and low leakage currents (less than 50 na). The dark current represents more than an order of magnitude reduction compared to previously reported results. The high speed avalanche gain of these devices is between 20 and 50. The area uniformity is better than + or - 10 percent. GaAlAs APDs at 0.53 micron m have even faster speed, lower dark currents, and high speed gains of 100 to 200. Optical rangefinders based on measured APD performance parameters have far superior performance when compared to even ideal photomultiplier tubes in either a one color or two color rangefinder system. For a one color system, f factor of two lower time jitter can be achieved with identical transmitted power. The superiority of the APD based two color receiver is significant and exists in the entire range of desired time jitters (less than 100 ps) and received power levels.

Tomasetta, L. R.↗
DOE OSTI2022

Dynamical topological phase realized in a trapped-ion quantum simulator

Nascent platforms for programmable quantum simulation offer unprecedented access to new regimes of far-from-equilibrium quantum many-body dynamics in almost isolated systems. Here achieving precise control over quantum many-body entanglement is an essential task for quantum sensing and computation. Extensive theoretical work indicates that these capabilities can enable dynamical phases and critical phenomena that show topologically robust methods to create, protect and manipulate quantum entanglement that self-correct against large classes of errors. However, so far, experimental realizations have been confined to classical (non-entangled) symmetry-breaking orders. In this work, we demonstrate an emergent dynamical symmetry-protected topological phase, in a quasiperiodically driven array of ten 171 Yb + hyperfine qubits in Quantinuum’s System Model H1 trapped-ion quantum processor. This phase shows edge qubits that are dynamically protected from control errors, cross-talk and stray fields. Crucially, this edge protection relies purely on emergent dynamical symmetries that are absolutely stable to generic coherent perturbations. Here, this property is special to quasiperiodically driven systems: as we demonstrate, the analogous edge states of a periodically driven qubit array are vulnerable to symmetry-breaking errors and quickly decohere. Our work paves the way for implementation of more complex dynamical topological orders that would enable error-resilient manipulation of quantum information.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗