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At least 1,621 records · Page 90
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DOE OSTI2023

A Verified Optimizer for Quantum Circuits

We present VOQC, the first verified optimizer for quantum circuits, written using the Coq proof assistant. Quantum circuits are expressed as programs in a simple, low-level language called SQIR, a small quantum intermediate representation, which is deeply embedded in Coq. Optimizations and other transformations are expressed as Coq functions, which are proved correct with respect to a semantics of SQIR programs. SQIR programs denote complex-valued matrices, as is standard in quantum computation, but we treat matrices symbolically to reason about programs that use an arbitrary number of quantum bits. SQIR’s careful design and our provided automation make it possible to write and verify a broad range of optimizations in VOQC, including full-circuit transformations from cutting-edge optimizers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Control of coherence among the spins of a single electron and the three nearest neighbor {sup 13}C nuclei of a nitrogen-vacancy center in diamond

Individual nuclear spins in diamond can be optically detected through hyperfine couplings with the electron spin of a single nitrogen-vacancy (NV) center; such nuclear spins have outstandingly long coherence times. Among the hyperfine couplings in the NV center, the nearest neighbor {sup 13}C nuclear spins have the largest coupling strength. Nearest neighbor {sup 13}C nuclear spins have the potential to perform fastest gate operations, providing highest fidelity in quantum computing. Herein, we report on the control of coherences in the NV center where all three nearest neighbor carbons are of the {sup 13}C isotope. Coherence among the three and four qubits are generated and analyzed at room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Fusion dynamics of Majorana zero modes

Braiding and fusion of Majorana zero modes are key elements of any future topological Majorana-based quantum computer. In this article, we investigate the fusion dynamics of Majorana zero modes in the spinless Kitaev model, as well as in a spinful model describing magnet-superconductor hybrid structures. We consider various scenarios allowing us to reproduce the fusion rules of the Ising anyon model. Particular emphasis is given to the charge of the fermion obtained after fusing two Majorana zero modes: as long as it remains on the superconductor, charge quantization is absent. When moving the fermion to a nonsuperconducting region, such as a quantum dot, nearly quantized charge can be measured. Our findings confirm for both platforms that fusion dynamics of Majorana zero modes can indeed be used for the readout of Majorana qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Flexibility of the factorized form of the unitary coupled cluster Ansatz

The factorized form of the unitary coupled cluster Ansatz is a popular state preparation Ansatz for electronic structure calculations of molecules on quantum computers. It is often viewed as an approximation (based on the Trotter product formula) for the conventional unitary coupled cluster operator. In this work, we show that the factorized form is quite flexible, allowing one to range from a conventional configuration interaction, to conventional unitary coupled cluster, to efficient approximations that lie in between these two. The variational minimization of the energy often allows simpler factorized unitary coupled cluster approximations to achieve high accuracy, even if they do not accurately approximate the Trotter product formula. This is similar to how quantum approximate optimization algorithms can achieve high accuracy with a small number of levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Page curves and typical entanglement in linear optics

Bosonic Gaussian states are a special class of quantum states in an infinite dimensional Hilbert space that are relevant to universal continuous-variable quantum computation as well as to near-term quantum sampling tasks such as Gaussian Boson Sampling. In this work, we study entanglement within a set of squeezed modes that have been evolved by a random linear optical unitary. We first derive formulas that are asymptotically exact in the number of modes for the Rényi-2 Page curve (the average Rényi-2 entropy of a subsystem of a pure bosonic Gaussian state) and the corresponding Page correction (the average information of the subsystem) in certain squeezing regimes. We then prove various results on the typicality of entanglement as measured by the Rényi-2 entropy by studying its variance. Using the aforementioned results for the Rényi-2 entropy, we upper and lower bound the von Neumann entropy Page curve and prove certain regimes of entanglement typicality as measured by the von Neumann entropy. Our main proofs make use of a symmetry property obeyed by the average and the variance of the entropy that dramatically simplifies the averaging over unitaries. In this light, we propose future research directions where this symmetry might also be exploited. We conclude by discussing potential applications of our results and their generalizations to Gaussian Boson Sampling and to illuminating the relationship between entanglement and computational complexity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Frequency-tunable superconducting resonators via nonlinear kinetic inductance

We have designed, fabricated, and tested a frequency-tunable high-Q superconducting resonator made from a niobium titanium nitride film. The frequency tunability is achieved by injecting a DC through a current-directing circuit into the nonlinear inductor whose kinetic inductance is current-dependent. We have demonstrated continuous tuning of the resonance frequency in a 180 MHz frequency range around 4.5 GHz while maintaining the high internal quality factor Q{sub i} > 180 000. This device may serve as a tunable filter and find applications in superconducting quantum computing and measurement. It also provides a useful tool to study the nonlinear response of a superconductor. In addition, it may be developed into techniques for measurement of the complex impedance of a superconductor at its transition temperature and for readout of transition-edge sensors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation

Abstract An adaptive variational quantum imaginary time evolution (AVQITE) approach is introduced that yields efficient representations of ground states for interacting Hamiltonians on near‐term quantum computers. It is based on McLachlan's variational principle applied to imaginary time evolution of variational wave functions. The variational parameters evolve deterministically according to equations of motions that minimize the difference to the exact imaginary time evolution, which is quantified by the McLachlan distance. Rather than working with a fixed variational ansatz, where the McLachlan distance is constrained by the quality of the ansatz, the AVQITE method iteratively expands the ansatz along the dynamical path to keep the McLachlan distance below a chosen threshold. This ensures the state is able to follow the quantum imaginary time evolution path in the system Hilbert space rather than in a restricted variational manifold set by a predefined fixed ansatz. AVQITE is used to prepare ground states of H 4 , H 2 O, and BeH 2 molecules, where it yields compact variational ansätze and ground state energies within chemical accuracy. Polynomial scaling of circuit depth with system size is shown through a set of AVQITE calculations of quantum spin models. Finally, quantum Lanczos calculations are demonstrated alongside AVQITE without additional quantum resource costs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum information and quantum simulation of neutrino physics

In extreme astrophysical environments such as core-collapse supernovae and binary neutron star mergers, neutrinos play a major role in driving various dynamical and microphysical phenomena, such as baryonic matter outflows, the synthesis of heavy elements, and the supernova explosion mechanism itself. The interactions of neutrinos with matter in these environments are flavor-specific, which makes it of paramount importance to understand the flavor evolution of neutrinos. Flavor evolution in these environments can be a highly nontrivial problem thanks to a multitude of collective effects in flavor space, arising due to neutrino-neutrino ($v$-$v$) interactions in regions with high neutrino densities. A neutrino ensemble undergoing flavor oscillations under the influence of significant $v$-$v$ interactions is somewhat analogous to a system of coupled spins with long-range interactions among themselves and with an external field (‘long-range’ in momentum-space in the case of neutrinos). As a result, it becomes pertinent to consider whether these interactions can give rise to significant quantum correlations among the interacting neutrinos, and whether these correlations have any consequences for the flavor evolution of the ensemble. In particular, one may seek to utilize concepts and tools from quantum information science and quantum computing to deepen our understanding of these phenomena. In this article, we attempt to summarize recent work in this field. In conclusion, we also present some new results in a three-flavor setting, considering complex initial states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Non-perturbative many-body treatment of molecular magnets

Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin–orbit coupling (SOC), ligand field splitting, and other effects produces a persistent magnetic moment within each molecular magnet unit. The discovery and design of molecular magnets with improved functionalities would be greatly aided by accurate computations. However, the competition among the different effects poses a challenge for theoretical treatments. Electron correlation plays a central role since d- or f-element ions, which provide the magnetic states in molecular magnets, often require explicit many-body treatments. SOC, which expands the dimensionality of the Hilbert space, can also lead to non-perturbative effects in the presence of strong interaction. Furthermore, molecular magnets are large, with tens of atoms in even the smallest systems. We show how an ab initio treatment of molecular magnets can be achieved with auxiliary-field quantum Monte Carlo, in which electron correlation, SOC, and material specificity are included accurately and on an equal footing. Furthermore, the approach is demonstrated by an application to compute the zero-field splitting of a locally linear Co 2+ complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Microscopic out-of-equilibrium analysis of the zero-bias conductance peak in a one-dimensional topological superconductor

Recently there has been a lot of excitement generated by the possibility of realizing and detecting Majorana fermions within the arena of condensed matter physics and its potential implication for topological quantum computing. In the pursuit of identifying and understanding the signatures of Majorana fermions in realistic systems, we go beyond the low-energy effective-model descriptions of Majorana bound states to derive non-equilibrium transport properties of a topological superconducting wire in the presence of arbitrarily large applied voltages. By virtue of a microscopic calculation we are able to model the tunnel coupling between the superconducting wire and the metallic leads realistically, study the role of high-energy non-topological excitations, predict how the behavior compares for an increasing number of odd versus even number of sites, and study the evolution across the topological quantum phase transition. We consider the Kitaev model as well as its specific realization in terms of a semiconductor-superconductor hybrid structures. Our results have concrete implications for the experimental search and study of Majorana fermions. Here I provide a brief selected summary of the talk presented during the fourth conference on Nuclei and Mesoscopic Physics (NMP14) which took place during May 5th-9th, 2014 at the National Superconducting Cyclotron Laboratory (NSCL), on the campus of Michigan State University, in East Lansing, Michigan.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Band-selective shaped pulse for high fidelity quantum control in diamond

High fidelity quantum control of qubits is crucially important for realistic quantum computing, and it becomes more challenging when there are inevitable interactions between qubits. We introduce a band-selective shaped pulse, refocusing BURP (REBURP) pulse, to cope with the problems. The electron spin of nitrogen-vacancy centers in diamond is flipped with high fidelity by the REBURP pulse. In contrast with traditional rectangular pulses, the shaped pulse has almost equal excitation effect in a sharply edged region (in frequency domain). So the three sublevels of host {sup 14}N nuclear spin can be flipped accurately simultaneously, while unwanted excitations of other sublevels (e.g., of a nearby {sup 13}C nuclear spin) is well suppressed. Our scheme can be used for various applications such as quantum metrology, quantum sensing, and quantum information process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Retrospective on the Seniors' Council Tier 1 LDRD Portfolio

This report describes the Tier 1 LDRD portfolio, administered by the Seniors Council between 2003 and 2011. 73 projects were sponsored over the 9 years of the portfolio at a cost of $10.5 million which includes $1.9M of a special effort in directed innovation targeted at climate change and cyber security. Two of these Tier 1 efforts were the seeds for the Grand Challenge LDRDs in Quantum Computing and Next Generation Photovoltaic conversion. A few LDRDs were terminated early when it appeared clear that the research was not going to succeed. A great many more were successful and led to full Tier 2 LDRDs or direct customer sponsorship. Over a dozen patents are in various stages of prosecution from this work, and one project is being submitted for an R and D 100 award.

14 SOLAR ENERGY↗
DOE OSTI2014

Topological insulators/superconductors: Potential future electronic materials

A new material called topological insulator has been discovered and becomes one of the fastest growing field in condensed matter physics. Topological insulator is a new quantum phase of matter which has Dirac-like conductivity on its surface, but bulk insulator through its interior. It is considered a challenging problem for the surface transport measurements because of dominant internal conductance due to imperfections of the existing crystals of topological insulators. By a proper method, the internal bulk conduction can be suppressed in a topological insulator, and permit the detection of the surface currents which is necessary for future fault-tolerant quantum computing applications. Doped topological insulators have depicted a large variety of bulk physical properties ranging from magnetic to superconducting behaviors. By chemical doping, a TI can change into a bulk superconductor. Nb{sub x}Bi{sub 2}Se{sub 3} is shown to be a superconductor with T{sub c} ∼ 3.2 K, which could be a potential candidate for a topological superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Gate-free state preparation for fast variational quantum eigensolver simulations

Abstract The variational quantum eigensolver is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. The algorithm involves implementing a sequence of parameterized gates on quantum hardware to generate a target quantum state, and then measuring the molecular energy. Due to finite coherence times and gate errors, the number of gates that can be implemented remains limited. In this work, we propose an alternative algorithm where device-level pulse shapes are variationally optimized for the state preparation rather than using an abstract-level quantum circuit. In doing so, the coherence time required for the state preparation is drastically reduced. We numerically demonstrate this by directly optimizing pulse shapes which accurately model the dissociation of H 2 and HeH + , and we compute the ground state energy for LiH with four transmons where we see reductions in state preparation times of roughly three orders of magnitude compared to gate-based strategies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Accelerating quantum instanton calculations of the kinetic isotope effects

Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. Here, we demonstrate that the efficiency of quantum instanton calculations of the kinetic isotope effects can be increased by orders of magnitude by combining two approaches: The convergence to the quantum limit is accelerated by employing high-order path integral factorizations of the Boltzmann operator, while the statistical convergence is improved by implementing virial estimators for relevant quantities. After deriving several new virial estimators for the high-order factorization and evaluating the resulting increase in efficiency, using ⋅H{sub α} + H{sub β}H{sub γ} → H{sub α}H{sub β} + ⋅ H{sub γ} reaction as an example, we apply the proposed method to obtain several kinetic isotope effects on CH{sub 4} + ⋅ H ⇌ ⋅ CH{sub 3} + H{sub 2} forward and backward reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The effect of spin-orbit coupling in band structure of few-layer graphene

Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator but have protected conducting states on their edge or surface. This can be happened due to spin-orbit coupling and time-reversal symmetry. Moreover, the edge current flows through their edge or surface depends on its spin orientation and also it is robust against non-magnetic impurities. Therefore, topological insulators are predicted to be useful ranging from spintronics to quantum computation. Graphene was first predicted to be the precursor of topological insulator by Kane-Mele. They developed a Hamiltonian model to describe the gap opening in graphene. In this work, we investigate the band structure of few-layer graphene by using this model with analytical approach. The results of our calculations show that the gap opening occurs at K and K’ point, not only in single layer, but also in bilayer and trilayer graphene.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Excited-state downfolding using ground-state formalisms

Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau reference determinants, paving the way for applications of quantum computing in excited-state chemistry. This study focuses on doubly excited states for which canonical equation-of-motion CC approaches struggle to describe unless one includes higher-than-double excitations. The downfolding technique results in state-specific effective Hamiltonians that, when diagonalized in their respective active spaces, provide ground- and excited-state total energies (and therefore excitation energies) comparable to high-level CC methods. The performance of this procedure is examined with doubly excited states of H 2 , Methylene, Formaldehyde, and Nitroxyl.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

High thermoelectric figure of merit in nanocrystalline polyaniline at low temperatures

Thermoelectric coolers with figure of merit (ZT) close to unity at low temperatures are the need of the hour with new advances in high temperature superconductors, superconducting microelectronic circuits, quantum computers, and photonics. Here, we demonstrate that the conducting polymer polyaniline (Pani) doped with camphor sulfonic acid synthesized in semi-crystalline nanostructures, possesses a giant Seebeck effect at low temperatures. The resulting enormously large Seebeck coefficient (up to 0.6 V/K) combined with an intrinsically low electrical conductivity and thermal conductivity give rise to a ZT = 0.77 at 45 K and ZT = 2.17 at 17 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗