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K. Birgitta Whaley

Publications and source records attributed to K. Birgitta Whaley.

At least 91 records · Page 5Linked to original sources

Generalized swap networks for near-term quantum computing

The practical use of many types of near-term quantum computers requires accounting for their limited connectivity. One way of overcoming limited connectivity is to insert swaps in the circuit so that logical operations can be performed on physically adjacent qubits, which we refer to as solving the `routing via matchings' problem. We address the routing problem for families of quantum circuits defined by a hypergraph wherein each hyperedge corresponds to a potential gate. Our main result is that any unordered set of $k$-qubit gates on distinct $k$-qubit subsets of $n$ logical qubits can be ordered and parallelized in $O(n^{k-1})$ depth using a linear arrangement of $n$ physical qubits; the construction is completely general and achieves optimal scaling in the case where gates acting on all $\binom{n}{k}$ sets of $k$ qubits are desired. We highlight two classes of problems for which our method is particularly useful. First, it applies to sets of mutually commuting gates, as in the (diagonal) phase separators of Quantum Alternating Operator Ansatz (Quantum Approximate Optimization Algorithm) circuits. For example, a single level of a QAOA circuit for Maximum Cut can be implemented in linear depth, and a single level for $3$-SAT in quadratic depth. Second, it applies to sets of gates that do not commute but for which compilation efficiency is the dominant criterion in their ordering. In particular, it can be adapted to Trotterized time-evolution of fermionic Hamiltonians under the Jordan-Wigner transformation, and also to non-standard mixers in QAOA. Using our method, a single Trotter step of the electronic structure Hamiltonian in an arbitrary basis of $n$ orbitals can be done in $O(n^3)$ depth while a Trotter step of the unitary coupled cluster singles and doubles method can be implemented in $O(n^2 η)$ depth, where $η$ is the number of electrons.

quant-ph↗

Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation

We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction suitable for implementation on a near-term quantum computer. $k$-UpCCGSD employs $k$ products of the exponential of pair coupled-cluster double excitation operators (pCCD), together with generalized single (S) excitation operators. We compare its performance in both efficiency of implementation and accuracy with that of the generalized UCC ansatz employing the full generalized SD excitation operators (UCCGSD), as well as with the standard ansatz employing only SD excitations (UCCSD). $k$-UpCCGSD is found to show the best scaling for quantum computing applications, requiring a circuit depth of $\mathcal O(kN)$, compared with $\mathcal O(N^3)$ for UCCGSD and $\mathcal O((N-η)^2 η)$ for UCCSD where $N$ is the number of spin orbitals and $η$ is the number of electrons. We analyzed the accuracy of these three ansätze by making classical benchmark calculations on the ground state and the first excited state of H$_4$ (STO-3G, 6-31G), H$_2$O (STO-3G), and N$_2$ (STO-3G), making additional comparisons to conventional coupled cluster methods. The results for ground states show that $k$-UpCCGSD offers a good tradeoff between accuracy and cost, achieving chemical accuracy for lower cost of implementation on quantum computers than both UCCGSD and UCCSD. Excited states are calculated with an orthogonally constrained variational quantum eigensolver approach. This is seen to generally yield less accurate energies than for the corresponding ground states. We demonstrate that using a specialized multi-determinantal reference state constructed from classical linear response calculations allows these excited state energetics to be improved.

quant-ph↗

Molecular Mechanics Simulations and Improved Tight-binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment

We present molecular mechanics {and spectroscopic} calculations on prototype artificial light harvesting systems consisting of chromophores attached to a tobacco mosaic virus (TMV) protein scaffold. These systems have been synthesized and characterized spectroscopically, but information about the microscopic configurations and geometry of these TMV-templated chromophore assemblies is largely unknown. We use a Monte Carlo conformational search algorithm to determine the preferred positions and orientations of two chromophores, Coumarin 343 together with its linker, and Oregon Green 488, when these are attached at two different sites (104 and 123) on the TMV protein. The resulting geometric information shows that the extent of disorder and aggregation properties, and therefore the optical properties of the TMV-templated chromophore assembly, are highly dependent on the choice of chromophores and protein site to which they are bound. We used the results of the conformational search as geometric parameters together with an improved tight-binding Hamiltonian to simulate the linear absorption spectra and compare with experimental spectral measurements. The ideal dipole approximation to the Hamiltonian is not valid since the distance between chromophores can be very small. We found that using the geometries from the conformational search is necessary to reproduce the features of the experimental spectral peaks.

physics.chem-ph↗

Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices

Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue in several systems of interest, including organic molecules, transition metal complexes, the uniform electron gas, Hubbard models, and quantum impurity models arising from embedding formalisms such as dynamical mean-field theory. Our approach uses a state-of-the-art classical technique for high-fidelity ground state approximation. We find that easy-to-prepare single Slater determinants such as the Hartree-Fock state often have surprisingly robust support on the ground state for many applications of interest. For the most difficult systems, single-determinant reference states may be insufficient, but low-complexity reference states may suffice. For this we introduce a method for preparation of multi-determinant states on quantum computers.

quant-ph↗

An efficient deterministic perturbation theory for selected configuration interaction methods

The interplay between advances in stochastic and deterministic algorithms has recently led to development of interesting new selected configuration interaction (SCI) methods for solving the many body Schrödinger equation. The performance of these SCI methods can be greatly improved with a second order perturbation theory (PT2) correction, which is often evaluated in a stochastic or hybrid-stochastic manner. In this work, we present a highly efficient, fully deterministic PT2 algorithm for SCI methods and demonstrate that our approach is orders of magnitude faster than recent proposals for stochastic SCI+PT2. We also show that it is important to have a compact reference SCI wave function, in order to obtain optimal SCI+PT2 energies. This indicates that it advantageous to use accurate search algorithms such as 'ASCI search' rather than more approximate approaches. Our deterministic PT2 algorithm is based on sorting techniques that have been developed for modern computing architectures and is inherently straightforward to use on parallel computing architectures. Related architectures such as GPU implementations can be also used to further increase the efficiency. Overall, we demonstrate that the algorithms presented in this work allow for efficient evaluation of trillions of PT2 contributions with modest computing resources.

cond-mat.str-el↗

Towards Quantum Machine Learning with Tensor Networks

Machine learning is a promising application of quantum computing, but challenges remain as near-term devices will have a limited number of physical qubits and high error rates. Motivated by the usefulness of tensor networks for machine learning in the classical context, we propose quantum computing approaches to both discriminative and generative learning, with circuits based on tree and matrix product state tensor networks that could have benefits for near-term devices. The result is a unified framework where classical and quantum computing can benefit from the same theoretical and algorithmic developments, and the same model can be trained classically then transferred to the quantum setting for additional optimization. Tensor network circuits can also provide qubit-efficient schemes where, depending on the architecture, the number of physical qubits required scales only logarithmically with, or independently of the input or output data sizes. We demonstrate our proposals with numerical experiments, training a discriminative model to perform handwriting recognition using a optimization procedure that could be carried out on quantum hardware, and testing the noise resilience of the trained model.

quant-ph↗

Quantum phases of dipolar rotors on two-dimensional lattices

The quantum phase transitions of dipoles confined to the vertices of two dimensional (2D) lattices of square and triangular geometry is studied using path integral ground state quantum Monte Carlo (PIGS). We analyze the phase diagram as a function of the strength of both the dipolar interaction and a transverse electric field. The study reveals the existence of a class of orientational phases of quantum dipolar rotors whose properties are determined by the ratios between the strength anisotropic dipole-dipole interaction, the strength of the applied transverse field, and the rotational constant. For the triangular lattice, the generic orientationally disordered phase found at zero and weak values of both dipolar interaction strength and applied field, is found to show a transition to a phase characterized by net polarization in the lattice plane as the strength of the dipole-dipole interaction is increased, independent of the strength of the applied transverse field, in addition to the expected transition to a transverse polarized phase as the electric field strength increases. The square lattice is also found to exhibit a transition from a disordered phase to an ordered phase as the dipole-dipole interaction strength is increased, as well as the expected transition to a transverse polarized phase as the electric field strength increases. In contrast to the situation with a triangular lattice, on square lattices the ordered phase at high dipole-dipole interaction strength possesses a striped ordering. The properties of these quantum dipolar rotor phases are dominated by the anisotropy of the interaction and provide useful models for developing quantum phases beyond the well-known paradigms of spin Hamiltonian models, realizing in particular a novel physical realization of a quantum rotor-like Hamiltonian that possesses an anisotropic long range interaction.

quant-ph↗

Single-photon absorption by single photosynthetic light-harvesting complexes

We provide a unified theoretical approach to the quantum dynamics of absorption of single photons and subsequent excitonic energy transfer in photosynthetic light-harvesting complexes. Our analysis combines a continuous mode -photon quantum optical master equation for the chromophoric system with the hierarchy of equations of motion describing excitonic dynamics in presence of non-Markovian coupling to vibrations of the chromophores and surrounding protein. We apply the approach to simulation of absorption of single-photon coherent states by pigment-protein complexes containing between one and seven chromophores, and compare with results obtained by excitation using a thermal radiation field. We show that the values of excitation probability obtained under single-photon absorption conditions can be consistently related to bulk absorption cross-sections. Analysis of the timescale and efficiency of single-photon absorption by light-harvesting systems within this full quantum description of pigment-protein dynamics coupled to a quantum radiation field reveals a non-trivial dependence of the excitation probability and the excited state dynamics induced by exciton-phonon coupling during and subsequent to the pulse, on the bandwidth of the incident photon pulse. For bandwidths equal to the spectral bandwidth of Chlorophyll a, our results yield an estimation of an average time of ~0.09 s for a single chlorophyll chromophore to absorb the energy equivalent of one (single-polarization) photon under irradiation by single-photon states at the intensity of sunlight.

physics.chem-ph↗

Cluster decomposition of full configuration interaction wave functions: a tool for chemical interpretation of systems with strong correlation

Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI calculation is a weighted set of electronic configurations, which can also be expressed in terms of excitations from a reference configuration. The excitation amplitudes contain information on the complexity of the electronic wave function, but this information is contaminated by contributions from disconnected excitations, i.e. those excitations that are just products of independent lower-level excitations. The unwanted contributions can be removed via a cluster decomposition procedure, making it possible to examine the importance of connected excitations in complicated multireference molecules which are outside the reach of conventional algorithms. We present an implementation of the cluster decomposition analysis and apply it to both true FCI wave functions, as well as wave functions generated from the adaptive sampling CI (ASCI) algorithm. The cluster decomposition is useful for interpreting calculations in chemical studies, as a diagnostic for the convergence of various excitation manifolds, as well as as a guidepost for polynomially scaling electronic structure models. Applications are presented for (i) the double dissociation of water, (ii) the carbon dimer, (iii) the π space of polyacenes, as well as (iv) the chromium dimer. While the cluster amplitudes exhibit rapid decay with increasing rank for the first three systems, even connected octuple excitations still appear important in Cr$_2$, suggesting that spin-restricted single-reference coupled-cluster approaches may not be tractable for some problems in transition metal chemistry.

cond-mat.str-el↗

Number squeezed and fragmented states of strongly interacting bosons in a double well

We present a systematic study of the phenomena of number squeezing and fragmentation for a repulsive Bose-Einstein condensate (BEC) in a three dimensional double well potential over a range of interaction strengths and barrier heights, including geometries that exhibit appreciable overlap in the one-body wavefunctions localized in the left and right wells. We compute the properties of the condensate with numerically exact, full dimensional path integral ground state (PIGS) Quantum Monte Carlo simulations and compare with results obtained from using two- and eight-mode truncated basis models. The truncated basis models are found to agree with the numerically exact PIGS simulations for weak interactions, but fail to correctly predict the amount of number squeezing and fragmentation exhibited by the PIGS simulations for strong interactions. We find that both number squeezing and fragmentation of the BEC show non-monotonic behavior at large values of interaction strength a. The number squeezing shows a universal scaling with the product of number of particles and interaction strength (Na) but no such universal behavior is found for fragmentation. Detailed analysis shows that the introduction of repulsive interactions not only suppresses number fluctuations to enhance number squeezing, but can also enhance delocalization across wells and tunneling between wells, each of which may suppress number squeezing. This results in a dynamical competition whose resolution shows a complex dependence on all three physical parameters defining the system: interaction strength, number of particles, and barrier height.

cond-mat.quant-gas↗

Monte Carlo Tensor Network Renormalization

Techniques for approximately contracting tensor networks are limited in how efficiently they can make use of parallel computing resources. In this work we demonstrate and characterize a Monte Carlo approach to the tensor network renormalization group method which can be used straightforwardly on modern computing architectures. We demonstrate the efficiency of the technique and show that Monte Carlo tensor network renormalization provides an attractive path to improving the accuracy of a wide class of challenging computations while also providing useful estimates of uncertainty and a statistical guarantee of unbiased results.

cond-mat.str-el↗

Charting the circuit QED design landscape using optimal control theory

With recent improvements in coherence times, superconducting transmon qubits have become a promising platform for quantum computing. They can be flexibly engineered over a wide range of parameters, but also require us to identify an efficient operating regime. Using state-of-the-art quantum optimal control techniques, we exhaustively explore the landscape for creation and removal of entanglement over a wide range of design parameters. We identify an optimal operating region outside of the usually considered strongly dispersive regime, where multiple sources of entanglement interfere simultaneously, which we name the quasi-dispersive straddling qutrits (QuaDiSQ) regime. At a chosen point in this region, a universal gate set is realized by applying microwave fields for gate durations of 50 ns, with errors approaching the limit of intrinsic transmon coherence. Our systematic quantum optimal control approach is easily adapted to explore the parameter landscape of other quantum technology platforms.

quant-ph↗

What is the optimal way to prepare a Bell state using measurement and feedback?

Recent work has shown that use of quantum feedback can significantly enhance both the speed and success rate of measurement-based remote entanglement generation, but it is generally unknown what feedback protocols are optimal for these tasks. Here we consider two common measurements that are capable of projecting into pairwise entangled states, namely half- and full-parity measurements of two qubits, and determine in each case a globally optimal protocol for generation of entanglement. For the half-parity measurement, we rederive a previously described protocol using more general methods and prove that it is globally optimal for several figures of merit, including maximal concurrence or fidelity, and minimal time to reach a specified concurrence or fidelity. For the full-parity measurement, we derive a protocol for rapid entanglement generation related to that of (C. Hill, J. Ralph, Phys. Rev. A 77, 014305 (2008)), and then map the dynamics of the concurrence of the state to the Bloch vector length of an effective qubit. This mapping allows us to prove several optimality results for feedback protocols with full-parity measurements. We further show that our full-parity protocol transfers entanglement optimally from one qubit to the other amongst all measurement-based schemes. The methods developed here will be useful for deriving feedback protocols and determining their optimality properties in many other quantum systems subject to measurement and unitary operations.

quant-ph↗

Quantum Speed Limits for Quantum Information Processing Tasks

We derive algebraic bounds on achievable rates for quantum state transfer and entanglement generation in general quantum systems. We apply these bounds to graph-based models of local quantum spin systems to obtain speed limits on these tasks. A comparison to numerical optimal control results for spin chains suggests that unexplored regions of the dynamical landscape may support enhanced performance of key quantum information processing tasks.

quant-ph↗

Optimized pulses for Raman excitation through the continuum: verification using multi-configurational time-dependent Hartree-Fock

We have verified a mechanism for Raman excitation of atoms through continuum levels previously obtained by quantum optimal control using the multi-configurational time-dependent Hartree-Fock (MCTDHF) method. For the optimal control, which requires running multiple propagations to determine the optimal pulse sequence, we used the computationally inexpensive time-dependent configuration interaction singles (TDCIS) method. TDCIS captures all of the necessary correlation of the desired processes but assumes that ionization pathways reached via double excitations are not present. MCTDHF includes these pathways and all multiparticle correlations in a set of time-dependent orbitals. The mechanism that was determined to be optimal in the Raman excitation of the Ne $1s^22s^22p^53p^1$ valence state via the metastable $1s^22s^12p^63p^1$ resonance state involves a sequential resonance-valence excitation. First, a long pump pulse excites the core-hole state, and then a shorter Stokes pulse transfers the population to the valence state. This process represents the first step in a multidimensional x-ray spectroscopy scheme that will provide a local probe of valence electronic correlations. Although at the optimal pulse intensities at the TDCIS level of theory the MCTDHF method predicts multiple ionization of the atom, at slightly lower intensities (reduced by a factor of about 4) the TDCIS mechanism is shown to hold qualitatively. Quantitatively, the MCTDHF populations are reduced from the TDCIS calculations by a factor of 4.

physics.atom-ph↗

Dynamics of simultaneously measured non-commuting observables

In quantum mechanics, measurements cause wavefunction collapse that yields precise outcomes, for non-commuting observables such as position and momentum Heisenberg's uncertainty principle limits the intrinsic precision of a state. Although theoretical work has demonstrated the possibility to perform simultaneous non-commuting measurements and has revealed the limits on measurement outcomes, only recently has the dynamics of the quantum state been discussed. To realize this unexplored regime, we simultaneously apply two continuous quantum non-demolition probes of non-commuting observables to a superconducting qubit. We implement multiple readout channels by coupling the qubit to multiple modes of a cavity. To control the measurement observables, we implement a 'single quadrature' measurement by driving the qubit and applying cavity sidebands with a relative phase that sets the observable. Here, we show that the uncertainty principle governs the dynamics of the wavefunction by enforcing a lower bound on the measurement-induced disturbance. Consequently, as we transition from measuring identical to measuring non-commuting observables, the dynamics make a smooth transition from standard wavefunction collapse to persistent diffusion. Although the evolution of the state differs from that of a conventional measurement, information about both observables is extracted by keeping track of the time ordering of the measurement record, enabling quantum state tomography without alternating measurements. Our work creates novel capabilities for quantum control, including rapid state purification, adaptive measurement, measurement-based state steering and continuous quantum error correction. As physical systems often interact continuously with their environment via non-commuting degrees of freedom, our work offers a way to study how notions of contemporary quantum foundations arise in such settings.

quant-ph↗

Continuous joint measurement and entanglement of qubits in remote cavities

We present a first-principles theoretical analysis of the entanglement of two superconducting qubits in spatially separated microwave cavities by a sequential (cascaded) probe of the two cavities with a coherent mode, that provides a full characterization of both the continuous measurement induced dynamics and the entanglement generation. We use the SLH formalism to derive the full quantum master equation for the coupled qubits and cavities system, within the rotating wave and dispersive approximations, and conditioned equations for the cavity fields. We then develop effective stochastic master equations for the dynamics of the qubit system in both a polaronic reference frame and a reduced representation within the laboratory frame. We compare simulations with and analyze tradeoffs between these two representations, including the onset of a non-Markovian regime for simulations in the reduced representation. We provide conditions for ensuring persistence of entanglement and show that using shaped pulses enables these conditions to be met at all times under general experimental conditions. The resulting entanglement is shown to be robust with respect to measurement imperfections and loss channels. We also study the effects of qubit driving and relaxation dynamics during a weak measurement, as a prelude to modeling measurement-based feedback control in this cascaded system.

quant-ph↗

Path integral Monte Carlo simulation of global and local superfluidity in liquid $^{4}$He reservoirs separated by nanoscale apertures

We present a path integral Monte Carlo study of the global superfluid fraction and local superfluid density in cylindrically-symmetric reservoirs of liquid $^{4}$He separated by nanoaperture arrays. The superfluid response to both translations along the axis of symmetry (longitudinal response) and rotations about the cylinder axis (transverse response) are computed, together with radial and axial density distributions that reveal the microscopic inhomogeneity arising from the combined effects of the confining external potential and the $^4$He-$^4$He interatomic potentials. We make a microscopic determination of the length-scale of decay of superfluidity at the radial boundaries of the system by analyzing the local superfluid density distribution to extract a displacement length that quantifies the superfluid mass displacement away from the boundary. We find that the longitudinal superfluid response is reduced in reservoirs separated by a septum containing sufficiently small apertures compared to a cylinder with no intervening aperture array, for all temperatures below $T_λ$. For a single aperture in the septum, a significant drop in the longitudinal superfluid response is seen when the aperture diameter is made smaller than twice the empirical temperature-dependent $^4$He healing length, consistent with the formation of a weak link between the reservoirs. Increasing the diameter of a single aperture or the number of apertures in the array results in an increase of the superfluid density toward the expected bulk value.

cond-mat.quant-gas↗