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At least 127 records · Page 7

Quantum computing for fusion energy science applications

This is a review of recent research exploring and extending present-day quantum computing capabilities for fusion energy science applications. We begin with a brief tutorial on both ideal and open quantum dynamics, universal quantum computation, and quantum algorithms. Then, we explore the topic of using quantum computers to simulate both linear and nonlinear dynamics in greater detail. Because quantum computers can only efficiently perform linear operations on the quantum state, it is challenging to perform nonlinear operations that are generically required to describe the nonlinear differential equations of interest. In this work, we extend previous results on embedding nonlinear systems within linear systems by explicitly deriving the connection between the Koopman evolution operator, the Perron–Frobenius evolution operator, and the Koopman–von Neumann evolution (KvN) operator. We also explicitly derive the connection between the Koopman and Carleman approaches to embedding. Extension of the KvN framework to the complex-analytic setting relevant to Carleman embedding, and the proof that different choices of complex analytic reproducing kernel Hilbert spaces depend on the choice of Hilbert space metric are covered in the appendixes. Finally, we conclude with a review of recent quantum hardware implementations of algorithms on present-day quantum hardware platforms that may one day be accelerated through Hamiltonian simulation. We discuss the simulation of toy models of wave–particle interactions through the simulation of quantum maps and of wave–wave interactions important in nonlinear plasma dynamics.

Joseph, I. (ORCID:0000000255400840)↗

Quantum time dynamics employing the Yang-Baxter equation for circuit compression

Quantum time dynamics (QTD) is considered a promising problem for quantum supremacy on near-term quantum computers. However, QTD quantum circuits grow with increasing time simulations. This study focuses on simulating the time dynamics of one-dimensional (1D) integrable spin chains with nearest-neighbor interactions. We have proved the existence of a reflection symmetry in the quantum circuit employed for simulating the time evolution of certain classes of 1D Heisenberg model Hamiltonians by virtue of the quantum Yang-Baxter equation, and how this symmetry can be exploited to compress and produce a shallow quantum circuit. With this compression scheme, the depth of the quantum circuit becomes independent of step size and only depends on the number of spins. We show that the depth of the compressed circuit is rigorously a linear function of the system size for the studied Heisenberg model Hamiltonians in the present work. As a consequence, the number of CNOT gates in the compressed circuit only scales quadratically with the system size, which allows for the simulations of time dynamics of very large 1D spin chains. We derive the compressed circuit representations for different special cases of the Heisenberg Hamiltonian. We compare and demonstrate the effectiveness of this approach by performing simulations on quantum computers.

1-dimensional spin chains↗

Calculation of electron-ion temperature equilibration rates and friction coefficients in plasmas and liquid metals using quantum molecular dynamics

In this work, we discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals, and hot solids. Promising results from this method were recently reported for various materials and physical conditions. Like other ab initio calculations, the approach offers a very useful comparison with the experimental measurements and permits an extension into conditions not covered by the experiments. The energy relaxation rate is related to the friction coefficients felt by individual ions due to their nonadiabatic interactions with electrons. Each coefficient satisfies a Kubo relation given by the time integral of the autocorrelation function of the interaction force between an ion and the electrons. These Kubo relations are evaluated using the output of quantum molecular dynamics calculations in which electrons are treated in the framework of finite-temperature density functional theory. The calculation presents difficulties that are unlike those encountered with the Kubo formulas for the electrical and thermal conductivities. In particular, the widely used Kubo-Greenwood approximation is inapplicable here. Indeed, the friction coefficients and the energy relaxation rate diverge in this approximation since it does not properly account for the electronic screening of electron-ion interactions. The inclusion of screening effects considerably complicates the calculations. We discuss the physically motivated approximations we applied to deal with these complications in order to investigate a widest range of materials and physical conditions. Unlike the standard method used for the electronic conductivities, the Kubo formulas are evaluated directly in the time domain and not in the energy domain, which spares one from needing to introduce an extraneous undetermined numerical parameter to account for the discrete character of the numerical density of states. We highlight interesting properties of the energy relaxation rate not shared by other electronic properties, in particular its self-averaging character. We then present a detailed parametric and convergence study with the numerical parameters, including the system size, the number of bands and k-points, and the physical approximations for the dielectric function and the exchange-correlation energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ab initio molecular dynamics on quantum computers

Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this work, we present an approach to running AIMD simulations on noisy intermediate-scale quantum (NISQ)-era quantum computers. The electronic energies are calculated on a quantum computer using the variational quantum eigensolver (VQE) method. Algorithms for computation of analytical gradients entirely on a quantum computer require quantum fault-tolerant hardware, which is beyond NISQ-era. Therefore, we compute the energy gradients numerically using finite differences, the Hellmann-Feynman theorem, and a correlated sampling technique. This method only requires additional classical calculations of electron integrals for each degree of freedom without any additional computations on a quantum computer beyond the initial VQE run. As a proof of concept, AIMD simulations are demonstrated for the H-2 molecule on IBM quantum devices. In addition, we demonstrate the validity of the method for larger molecules using full configuration interaction wave functions. As quantum hardware and noise mitigation techniques continue to improve, the method can be utilized for studying larger molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

QuDPy: A Python-based tool for computing ultrafast non-linear optical responses

Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have benefited multiple disciplines, including chemistry, biology, and physics. However, for the accurate interpretation of the corresponding multi-dimensional spectra, there is a need for precise quantum dynamical simulations based on model Hamiltonians. In this article, we present the initial release of our code, QuDPy (Quantum Dynamics in Python), which provides a robust numerical platform for performing quantum dynamics simulations based on model systems, including open quantum systems. Furthermore, a distinguishing feature of our approach is the ability to specify various high-order optical response pathways in the form of double-sided Feynman diagrams through a straightforward input syntax. This syntax outlines the time-ordering of ket-sided or bra-sided optical interactions acting on the time-evolving density matrix of the system. We utilize the quantum dynamics capabilities of QuTip to simulate the spectral response of complex systems, allowing us to compute virtually any $n$-th order optical response of the model system. To illustrate the utility of our approach, we provide a series of example calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum Time Dynamics Mediated by the Yang–Baxter Equation and Artificial Neural Networks

Quantum computing shows great potential, but errors pose a significant challenge. This study explores new strategies for mitigating quantum errors using artificial neural networks (ANNs) and the Yang–Baxter equation (YBE). Unlike traditional error mitigation methods, which are computationally intensive, we investigate artificial error mitigation. We developed a novel method that combines ANNs for noise mitigation combined with the YBE to generate noisy data. This approach effectively reduces noise in quantum simulations, enhancing the accuracy of the results. The YBE rigorously preserves quantum correlations and symmetries in spin chain simulations in certain classes of integrable lattice models, enabling effective compression of quantum circuits while retaining linear scalability with the number of qubits. This compression facilitates both full and partial implementations, allowing the generation of noisy quantum data on hardware alongside noiseless simulations using classical platforms. By introducing controlled noise through the YBE, we enhance the data set for error mitigation. We train an ANN model on partial data from quantum simulations, demonstrating its effectiveness in mitigating errors in time-evolving quantum states, providing a scalable framework to enhance quantum computation fidelity, particularly in noisy intermediate-scale quantum (NISQ) systems. We demonstrate the efficacy of this approach by performing quantum time dynamics simulations using the Heisenberg XY Hamiltonian on real quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamics of Quantum Phase Transitions

This presentation covers a study of the formation of topological defects and excitations in dynamical (quenched) quantum phase transitions (theory, numerics, & BEC experiment). The FY20 main accomplishment has been the establishment of the role of the “sonic horizon” in the Kibble-Zurek mechanism (KZM). Experimental aspects of the study, such as the numerical simulation of the expected dynamics) have been “on hold” due to COVID. Plans for the future entail studying the dynamics of quantum phase transition in 2D quantum Ising, as well as a BEC miscibility/immiscibility phase transition experiment (COVID permitting). The mission impact of this study is a contribution to LANL's “Science Discovery and Innovation” mission, e.g. to “Information Science and Technology”. (D-Wave is a dynamical phase transition.)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

The ab initio multiple spawning (AIMS) method enables nonadiabatic quantum molecular dynamics simulations in an arbitrary number of dimensions, with potential energy surfaces provided by electronic structure calculations performed on-the-fly. However, the intricacy of the AIMS algorithm complicates software development, deployment on modern shared computer resources, and post-simulation data analysis. PySpawn is a nonadiabatic molecular dynamics software package that addresses these issues. Here, the program is designed to be easily interfaced with electronic structure software, and an interface to the TeraChem software package is described here. PySpawn introduces a task-based reorganization of the AIMS algorithm, allowing fine-grained restart capability and setting the stage for efficient parallelization in a future release. PySpawn includes a user-friendly and interactive Python analysis module that will enable novice users to painlessly adopt AIMS. As a demonstration of PySpawn’s simulation capability and analysis module, we report complete active space self-consistent field–based AIMS simulations of the 1,2- dithienyl-1,2-dicyanoethene molecule, a promising molecular photoswitch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics

Here, we present an efficient deep reinforcement learning (DRL) approach to automatically construct time-dependent optimal control fields that enable desired transitions in dynamical chemical systems. Our DRL approach gives impressive performance in constructing optimal control fields, even for cases that are difficult to converge with existing gradient-based approaches. We provide a detailed description of the algorithms and hyperparameters as well as performance metrics for our DRL-based approach. Our results demonstrate that DRL can be employed as an effective artificial intelligence approach to efficiently and autonomously design control fields in quantum dynamical chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solving reaction dynamics with quantum computing algorithms

The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. However, the time evolution of quantum states is a natural application for quantum computers that are designed to efficiently perform unitary transformations. Here, in this paper, we study quantum algorithms for response functions, relevant for describing different reactions governed by linear response. We focus on nuclear-physics applications and consider a qubit-efficient mapping on the lattice, which can efficiently represent the large volumes required for realistic scattering simulations. For the case of a contact interaction, we develop an algorithm for time evolution based on the Trotter approximation that scales logarithmically with the lattice size and is combined with quantum phase estimation. We eventually focus on the nuclear two-body system and a typical response function relevant for electron scattering as an example. We also investigate ground-state preparation and examine the total circuit depth required for a realistic calculation and the hardware noise level required to interpret the signal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Molecular dynamics on quantum annealers

Abstract In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical trajectories for the vibration of the hydrogen molecule in several regimes: nearly harmonic, highly anharmonic, and dissociative motion. The results obtained using the D-Wave 2000Q quantum annealer are all consistent and quickly converge to the analytical reference solution. Several alternative strategies for such calculations are explored and it was found that the most accurate results and the best efficiency are obtained by combining the quantum annealer with classical post-processing (greedy algorithm). Importantly, the QDE framework developed here is entirely general and can be applied to solve any system of first-order ordinary nonlinear differential equations using a quantum annealer.

74 ATOMIC AND MOLECULAR PHYSICS↗

Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion

Magnus expansion (ME) provides a general way to expand the real-time propagator of a time-dependent Hamiltonian within the exponential such that the unitarity is satisfied at any order. Here, we use this property and explicit integration of Lagrange interpolation formulas for the time-dependent Hamiltonian within each time interval and derive approximations that preserve unitarity for the differential time evolution operators of general time-dependent Hamiltonians. The resulting second-order approximation is the same as using the average of Hamiltonians for two end points of time. We identify three fourth-order approximations involving commutators of Hamiltonians at different times and also derive a sixth-order expression. A test of these approximations along with other available expressions for a two-state time-dependent Hamiltonian with sinusoidal time dependences provides information on the relative performance of these approximations and suggests that the derived expressions can serve as useful numerical tools for time evolution in time-resolved spectroscopy, quantum control, quantum sensing, real-time ab initio quantum dynamics, and open system quantum dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Energy-conserving coupled trajectory mixed quantum–classical dynamics

The coupled-trajectory mixed quantum–classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from first principles. Furthermore, due to the approximations made, CTMQC does not guarantee energy conservation. We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation, and demonstrate its accuracy on scattering in Tully’s extended coupling region model and photoisomerization in a retinal chromophore model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum system dynamics with a weakly nonlinear Josephson junction bath

Here, we investigate the influence of a weakly nonlinear Josephson bath consisting of a chain of Josephson junctions on the dynamics of a small quantum system (LC oscillator). Focusing on the regime where the charging energy is the largest energy scale, we perturbatively calculate the correlation function of the Josephson bath to the leading order in the Josephson energy divided by the charging energy while keeping the cosine potential exactly. When the variation of the charging energy along the chain ensures fast decay of the bath correlation function, the dynamics of the LC oscillator that is weakly and capacitively coupled to the Josephson bath can be solved through the Markovian master equation. We establish a duality relation for the Josephson bath between the regimes of large charging and Josephson energies, respectively. The results can be applied to cases where the charging energy either is nonuniformly engineered or disordered in the chain. Furthermore, we find that the Josephson bath may become non-Markovian when the temperature is increased beyond the zero-temperature limit in that the bath correlation function gets shifted by a constant and does not decay with time.

1-dimensional systems↗

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.

36 MATERIALS SCIENCE↗

SU(2) non-Abelian gauge field theory in one dimension on digital quantum computers

A dynamical quantum simulation of SU(2) non-Abelian gauge field theory on a digital quantum computer is presented here. This was enabled on current quantum hardware by introducing a mapping of the field onto a register of qubits that utilizes local gauge symmetry while preserving local constraints on the fields, reducing the dimensionality of the calculation. Controlled plaquette operators and gauge-variant completions in the unphysical part of the Hilbert space were designed and used to implement time evolution. The new techniques developed in this work generalize to quantum simulations of higher dimensional gauge field theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Lithium's low-temperature phase transitions: Insights into quantum lattice dynamics and superconductivity

The large lattice dynamics of lithium, driven by its low atomic mass, results in energetically similar structures and significant isotope effects under pressure, posing challenges to current theoretical models. Above 20 GPa and at low temperatures, lithium's electronic properties deviate from simple metallic behavior, with superconductivity emerging in a complex, pressure-dependent manner, alongside an unusual isotope effect. The structural phases of 7 Li reported under these conditions are inconsistent across studies, and the structures of 6 Li remain unexamined. These gaps limit our understanding of the effects of pressure on lithium's electronic properties and the role of quantum lattice effects on its structural behavior under pressure. Here, we integrate experimental and theoretical approaches to investigate the low-temperature structural phase boundaries in lithium isotopes. We map the structural phase diagram of 7 Li from 5 to 55 GPa and 15–75 K, identifying the sequence fcc → ℎ⁡R⁢1 → cI16. A pronounced isotope effect is observed, with 6 Li shifting the fcc → ℎ⁡R⁢1 phase boundary to lower pressures at 15 K. Density functional theory calculations further clarify how these structural changes affect superconducting properties, particularly emphasizing the role of the fcc → ℎ⁡R⁢1 transition in lithium's superconductivity. Furthermore, our findings offer insights into the unique behavior of lithium isotopes under pressure.

36 MATERIALS SCIENCE↗