Practical quantum advantage in quantum simulation.

The development of quantum computing across several technologies and platforms has reached the point of having an advantage over classical computers for an artificial problem, a point known as 'quantum advantage'. As a next step along the development of this technology, it is now important to discuss 'practical quantum advantage', the point at which quantum devices will solve problems of practical interest that are not tractable for traditional supercomputers. Many of the most promising short-term applications of quantum computers fall under the umbrella of quantum simulation: modelling the quantum properties of microscopic particles that are directly relevant to modern materials science, high-energy physics and quantum chemistry. This would impact several important real-world applications, such as developing materials for batteries, industrial catalysis or nitrogen fixing. Much as aerodynamics can be studied either through simulations on a digital computer or in a wind tunnel, quantum simulation can be performed not only on future fault-tolerant digital quantum computers but also already today through special-purpose analogue quantum simulators. Here we overview the state of the art and future perspectives for quantum simulation, arguing that a first practical quantum advantage already exists in the case of specialized applications of analogue devices, and that fully digital devices open a full range of applications but require further development of fault-tolerant hardware. Hybrid digital-analogue devices that exist today already promise substantial flexibility in near-term applications.

Automated design of pulse sequences for magnetic resonance fingerprinting using physics-inspired optimization.

Magnetic resonance fingerprinting (MRF) is a method to extract quantitative tissue properties such as [Formula: see text] and [Formula: see text] relaxation rates from arbitrary pulse sequences using conventional MRI hardware. MRF pulse sequences have thousands of tunable parameters, which can be chosen to maximize precision and minimize scan time. Here, we perform de novo automated design of MRF pulse sequences by applying physics-inspired optimization heuristics. Our experimental data suggest that systematic errors dominate over random errors in MRF scans under clinically relevant conditions of high undersampling. Thus, in contrast to prior optimization efforts, which focused on statistical error models, we use a cost function based on explicit first-principles simulation of systematic errors arising from Fourier undersampling and phase variation. The resulting pulse sequences display features qualitatively different from previously used MRF pulse sequences and achieve fourfold shorter scan time than prior human-designed sequences of equivalent precision in [Formula: see text] and [Formula: see text] Furthermore, the optimization algorithm has discovered the existence of MRF pulse sequences with intrinsic robustness against shading artifacts due to phase variation.

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.

Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones.

Type-II Weyl semimetals.

Fermions--elementary particles such as electrons--are classified as Dirac, Majorana or Weyl. Majorana and Weyl fermions had not been observed experimentally until the recent discovery of condensed matter systems such as topological superconductors and semimetals, in which they arise as low-energy excitations. Here we propose the existence of a previously overlooked type of Weyl fermion that emerges at the boundary between electron and hole pockets in a new phase of matter. This particle was missed by Weyl because it breaks the stringent Lorentz symmetry in high-energy physics. Lorentz invariance, however, is not present in condensed matter physics, and by generalizing the Dirac equation, we find the new type of Weyl fermion. In particular, whereas Weyl semimetals--materials hosting Weyl fermions--were previously thought to have standard Weyl points with a point-like Fermi surface (which we refer to as type-I), we discover a type-II Weyl point, which is still a protected crossing, but appears at the contact of electron and hole pockets in type-II Weyl semimetals. We predict that WTe2 is an example of a topological semimetal hosting the new particle as a low-energy excitation around such a type-II Weyl point. The existence of type-II Weyl points in WTe2 means that many of its physical properties are very different to those of standard Weyl semimetals with point-like Fermi surfaces.

Publisher's Note: MoTe_{2}: A Type-II Weyl Topological Metal [Phys. Rev. Lett. 117, 056805 (2016)].

This corrects the article DOI: 10.1103/PhysRevLett.117.056805.

Elucidating reaction mechanisms on quantum computers.

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Spin-Orbit Protection of Induced Superconductivity in Majorana Nanowires.

Spin-orbit interaction (SOI) plays a key role in creating Majorana zero modes in semiconductor nanowires proximity coupled to a superconductor. We track the evolution of the induced superconducting gap in InSb nanowires coupled to a NbTiN superconductor in a large range of magnetic field strengths and orientations. Based on realistic simulations of our devices, we reveal SOI with a strength of 0.15-0.35 eV Å. Our approach identifies the direction of the spin-orbit field, which is strongly affected by the superconductor geometry and electrostatic gates.

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms.

In this paper, we discuss the extension of the recently introduced subsystem embedding subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms. In analogy to the standard single-reference SES-CC formalism, its unitary CC extension allows one to include the dynamical (outside the active space) correlation effects in an SES induced complete active space (CAS) effective Hamiltonian. In contrast to the standard single-reference SES-CC theory, the unitary CC approach results in a Hermitian form of the effective Hamiltonian. Additionally, for the double unitary CC (DUCC) formalism, the corresponding CAS eigenvalue problem provides a rigorous separation of external cluster amplitudes that describe dynamical correlation effects-used to define the effective Hamiltonian-from those corresponding to the internal (inside the active space) excitations that define the components of eigenvectors associated with the energy of the entire system. The proposed formalism can be viewed as an efficient way of downfolding many-electron Hamiltonian to the low-energy model represented by a particular choice of CAS. In principle, this technique can be extended to any type of CAS representing an arbitrary energy window of a quantum system. The Hermitian character of low-dimensional effective Hamiltonians makes them an ideal target for several types of full configuration interaction type eigensolvers. As an example, we also discuss the algebraic form of the perturbative expansions of the effective DUCC Hamiltonians corresponding to composite unitary CC theories and discuss possible algorithms for hybrid classical and quantum computing. Given growing interest in quantum computing, we provide energies for H2 and Be systems obtained with the quantum phase estimator algorithm available in the Quantum Development Kit for the approximate DUCC Hamiltonians.

Quantum Algorithm for Spectral Measurement with a Lower Gate Count.

We present two techniques that can greatly reduce the number of gates required to realize an energy measurement, with application to ground state preparation in quantum simulations. The first technique realizes that to prepare the ground state of some Hamiltonian, it is not necessary to implement the time-evolution operator: any unitary operator which is a function of the Hamiltonian will do. We propose one such unitary operator which can be implemented exactly, circumventing any Taylor or Trotter approximation errors. The second technique is tailored to lattice models, and is targeted at reducing the use of generic single-qubit rotations, which are very expensive to produce by standard fault tolerant techniques. In particular, the number of generic single-qubit rotations used by our method scales with the number of parameters in the Hamiltonian, which contrasts with a growth proportional to the lattice size required by other techniques.

Orbital Contributions to the Electron g Factor in Semiconductor Nanowires.

Recent experiments on Majorana fermions in semiconductor nanowires [S. M. Albrecht, A. P. Higginbotham, M. Madsen, F. Kuemmeth, T. S. Jespersen, J. Nygård, P. Krogstrup, and C. M. Marcus, Nature (London) 531, 206 (2016)NATUAS0028-083610.1038/nature17162] revealed a surprisingly large electronic Landé g factor, several times larger than the bulk value-contrary to the expectation that confinement reduces the g factor. Here we assess the role of orbital contributions to the electron g factor in nanowires and quantum dots. We show that an L·S coupling in higher subbands leads to an enhancement of the g factor of an order of magnitude or more for small effective mass semiconductors. We validate our theoretical finding with simulations of InAs and InSb, showing that the effect persists even if cylindrical symmetry is broken. A huge anisotropy of the enhanced g factors under magnetic field rotation allows for a straightforward experimental test of this theory.

Topological Phase Transitions in the Repulsively Interacting Haldane-Hubbard Model.

Using dynamical mean-field theory and exact diagonalization we study the phase diagram of the repulsive Haldane-Hubbard model, varying the interaction strength and the sublattice potential difference. In addition to the quantum Hall phase with Chern number C=2 and the band insulator with C=0 present already in the noninteracting model, the system also exhibits a C=0 Mott insulating phase, and a C=1 quantum Hall phase. We explain the latter phase by a spontaneous symmetry breaking where one of the spin components is in the Hall state and the other in the band insulating state.

Topological Phases in InAs_{1-x}Sb_{x}: From Novel Topological Semimetal to Majorana Wire.

Superconductor proximitized one-dimensional semiconductor nanowires with strong spin-orbit interaction (SOI) are, at this time, the most promising candidates for the realization of topological quantum information processing. In current experiments the SOI originates predominantly from extrinsic fields, induced by finite size effects and applied gate voltages. The dependence of the topological transition in these devices on microscopic details makes scaling to a large number of devices difficult unless a material with dominant intrinsic bulk SOI is used. Here, we show that wires made of certain ordered alloys InAs_{1-x}Sb_{x} have spin splittings up to 20 times larger than those reached in pristine InSb wires. In particular, we show this for a stable ordered CuPt structure at x=0.5, which has an inverted band ordering and realizes a novel type of a topological semimetal with triple degeneracy points in the bulk spectrum that produce topological surface Fermi arcs. Experimentally achievable strains can either drive this compound into a topological insulator phase or restore the normal band ordering, making the CuPt-ordered InAs_{0.5}Sb_{0.5} a semiconductor with a large intrinsic linear in k bulk spin splitting.

Understanding Quantum Tunneling through Quantum Monte Carlo Simulations.

The tunneling between the two ground states of an Ising ferromagnet is a typical example of many-body tunneling processes between two local minima, as they occur during quantum annealing. Performing quantum Monte Carlo (QMC) simulations we find that the QMC tunneling rate displays the same scaling with system size, as the rate of incoherent tunneling. The scaling in both cases is O(Δ^{2}), where Δ is the tunneling splitting (or equivalently the minimum spectral gap). An important consequence is that QMC simulations can be used to predict the performance of a quantum annealer for tunneling through a barrier. Furthermore, by using open instead of periodic boundary conditions in imaginary time, equivalent to a projector QMC algorithm, we obtain a quadratic speedup for QMC simulations, and achieve linear scaling in Δ. We provide a physical understanding of these results and their range of applicability based on an instanton picture.

MoTe_{2}: A Type-II Weyl Topological Metal.

Based on the ab initio calculations, we show that MoTe_{2}, in its low-temperature orthorhombic structure characterized by an x-ray diffraction study at 100 K, realizes 4 type-II Weyl points between the Nth and (N+1)th bands, where N is the total number of valence electrons per unit cell. Other WPs and nodal lines between different other bands also appear close to the Fermi level due to a complex topological band structure. We predict a series of strain-driven topological phase transitions in this compound, opening a wide range of possible experimental realizations of different topological semimetal phases. Crucially, with no strain, the number of observable surface Fermi arcs in this material is 2-the smallest number of arcs consistent with time-reversal symmetry.

Fidelity Susceptibility Perspective on the Kondo Effect and Impurity Quantum Phase Transitions.

The Kondo effect is a ubiquitous phenomenon appearing at low temperature in quantum confined systems coupled to a continuous bath. Efforts in understanding and controlling it have triggered important developments across several disciplines of condensed matter physics. A recurring pattern in these studies is that the suppression of the Kondo effect often results in intriguing physical phenomena such as impurity quantum phase transitions or non-Fermi-liquid behavior. We show that the fidelity susceptibility is a sensitive indicator for such phenomena because it quantifies the sensitivity of the system's state with respect to its coupling to the bath. We demonstrate the power of the fidelity susceptibility approach by using it to identify the crossover and quantum phase transitions in the one and two impurity Anderson models. The feasibility of measuring fidelity susceptibility in condensed matter as well as ultracold quantum gases experiments opens exciting new routes to diagnose the Kondo problem and impurity quantum phase transitions.

Phase Diagram of Pyrochlore Iridates: All-in-All-out Magnetic Ordering and Non-Fermi-Liquid Properties.

We study the prototype 5d pyrochlore iridate Y_{2}Ir_{2}O_{7} from first principles using the local density approximation and dynamical mean-field theory (LDA+DMFT). We map out the phase diagram in the space of temperature, on-site Coulomb repulsion U, and filling. Consistent with experiments, we find that an all-in-all-out ordered insulating phase is stable for realistic values of U. The trigonal crystal field enhances the hybridization between the j_{eff}=1/2 and j_{eff}=3/2 states, and strong interband correlations are induced by the Coulomb interaction, which indicates that a three-band description is important. We demonstrate a substantial band narrowing in the paramagnetic metallic phase and non-Fermi-liquid behavior in the electron- or hole-doped system originating from long-lived quasi-spin-moments induced by nearly flat bands.

Heavy Tails in the Distribution of Time to Solution for Classical and Quantum Annealing.

For many optimization algorithms the time to solution depends not only on the problem size but also on the specific problem instance and may vary by many orders of magnitude. It is then necessary to investigate the full distribution and especially its tail. Here, we analyze the distributions of annealing times for simulated annealing and simulated quantum annealing (by path integral quantum Monte Carlo simulation) for random Ising spin glass instances. We find power-law distributions with very heavy tails, corresponding to extremely hard instances, but far broader distributions-and thus worse performance for hard instances-for simulated quantum annealing than for simulated annealing. Fast, nonadiabatic, annealing schedules can improve the performance of simulated quantum annealing for very hard instances by many orders of magnitude.

Split Orthogonal Group: A Guiding Principle for Sign-Problem-Free Fermionic Simulations.

We present a guiding principle for designing fermionic Hamiltonians and quantum Monte Carlo (QMC) methods that are free from the infamous sign problem by exploiting the Lie groups and Lie algebras that appear naturally in the Monte Carlo weight of fermionic QMC simulations. Specifically, rigorous mathematical constraints on the determinants involving matrices that lie in the split orthogonal group provide a guideline for sign-free simulations of fermionic models on bipartite lattices. This guiding principle not only unifies the recent solutions of the sign problem based on the continuous-time quantum Monte Carlo methods and the Majorana representation, but also suggests new efficient algorithms to simulate physical systems that were previously prohibitive because of the sign problem.

An efficient matrix product operator representation of the quantum chemical Hamiltonian.

We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (DMRG) algorithm for quantum chemical applications. Existing implementations of DMRG for quantum chemistry are based on the traditional formulation of the method, which was developed from the point of view of Hilbert space decimation and attained higher performance compared to straightforward implementations of matrix product based DMRG. The latter variationally optimizes a class of ansatz states known as matrix product states, where operators are correspondingly represented as matrix product operators (MPOs). The MPO construction scheme presented here eliminates the previous performance disadvantages while retaining the additional flexibility provided by a matrix product approach, for example, the specification of expectation values becomes an input parameter. In this way, MPOs for different symmetries - abelian and non-abelian - and different relativistic and non-relativistic models may be solved by an otherwise unmodified program.