The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the unfavourable scaling of the computational resources as a function of the system size. While quantum computing exhibits proven quantum advantage for the simulation of real-time dynamics, the study of quantum algorithms for the description of non-adiabatic phenomena is still unexplored. In this work, we propose a quantum algorithm for the simulation of fast non-adiabatic chemical processes together with an initialization scheme for quantum hardware calculations. In particular, we introduce a first-quantization method for the time evolution of a wavepacket on two coupled harmonic potential energy surfaces (Marcus model). In our approach, the computational resources scale polynomially in the system dimensions, opening up new avenues for the study of photophysical processes that are classically intractable.
We provide a pedagogical approach to the problem of avoided crossings between electronic molecular curves and to diabatic and adiabatic transitions when the nuclei of a diatomic molecule move according to classical mechanics. For simplicity we restrict the analysis to only two electronic states.
Recent work at Fraunhofer FKIE shows that Morefield's method for multiple target data association can in theory be solved on an adiabatic quantum computer. The present paper validates the theory and examines the significant limitations of currently available adiabatic quantum computers for solving the data association problem. The limitations of such architectures are both theoretical and practical in nature, and both are discussed. The data association problem is formulated as a quadratic unconstrained binary optimization (QUBO) problem; consequently, much of the discussion is relevant to oth…
We discuss in this chapter the basics of adiabatic computation, as well as some physical implementations. After a short introduction of the quantum circuit model, we describe quantum adiabatic computation, quantum annealing, and the strong relations between the three. We conclude with a brief presentation of the D-Wave computer and some future challenges.
The shift of interest from general purpose quantum computers to adiabatic quantum computing or quantum annealing calls for a broadly applicable and easy to implement test to assess how quantum or adiabatic is a specific hardware. Here we propose such a test based on an exactly solvable many body system -- the quantum Ising chain in transverse field -- and implement it on the D-Wave machine. An ideal adiabatic quench of the quantum Ising chain should lead to an ordered broken symmetry ground state with all spins aligned in the same direction. An actual quench can be imperfect due to decoherence…
Quantum computers with Kerr-nonlinear parametric oscillators (KPOs) have recently been proposed by the author and others. Quantum computation using KPOs is based on quantum adiabatic bifurcations of the KPOs, which lead to quantum superpositions of coherent states, such as Schrodinger cat states. Therefore, these quantum computers are referred to as "quantum bifurcation machines (QbMs)." QbMs can be used for qauntum adiabatic optimization and universal quantum computation. Superconducting circuits with Josephson junctions, Josephson parametric oscillators (JPOs) in particular, are promising fo…
The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased s…
Auburn University（奥本大学）；Oak Ridge National Laboratory（橡树岭国家实验室）
Adiabatic quantum computers are a promising platform for approximately solving challenging optimization problems. We present a quantum approach to solving the balanced $k$-means clustering training problem on the D-Wave 2000Q adiabatic quantum computer. Existing classical approaches scale poorly for large datasets and only guarantee a locally optimal solution. We show that our quantum approach better targets the global solution of the training problem, while achieving better theoretic scalability on large datasets. We test our quantum approach on a number of small problems, and observe cluster…
We present a quantum algorithm for implementing $ϕ^4$ lattice scalar field theory on qubit computers. The field is represented in the discretized field amplitude basis. The number of qubits and elementary gates required by the implementation of the evolution operator is proportional to the lattice size. The algorithm allows efficient $ϕ^4$ state preparation for a large range of input parameters in both the normal and broken-symmetry phases. The states are prepared using a combination of variational and adiabatic evolution methods. First, the ground state of a local Hamiltonian, which includes …
The article is addressing a possibility of implementation of spin network states on adiabatic quantum computer. The discussion is focused on application of currently available technologies and analyzes a concrete example of D-Wave machine. A class of simple spin network states which can be implemented on the Chimera graph architecture of the D-Wave quantum processor is introduced. However, extension beyond the currently available quantum processor topologies is required to simulate more sophisticated spin network states, which may inspire development of new generations of adiabatic quantum com…
The efficiencies of light-harvesting complexes in biological systems can be much higher than the current efficiencies of artificial solar cells. In this paper, we therefore propose and analyse an energy transport mechanism which employs adiabatic passages between the states of an artificially designed antenna molecular system to significantly enhance the conversion of incoming light into internal energy. It is shown that the proposed transport mechanism is relatively robust against spontaneous emission and de-phasing, while also being able to take advantage of collective effects. Our aim is to…
The molecular association process in a thermal gas of $^{85}$Rb is investigated where the effects of the envelope of the radio-frequency field are taken into account. For experimentally relevant parameters our analysis shows that with increasing pulse length the corresponding molecular conversion efficiency exhibits low-frequency interference fringes which are robust under thermal averaging over a wide range of temperatures. This dynamical interference phenomenon is attributed to Stückelberg phase accumulation between the low-energy continuum states and the dressed molecular state which exhibi…
The mass-correction function is evaluated for selected excited states of the hydrogen molecule within a single-state non-adiabatic treatment. Its qualitative features are studied under the avoided crossing of the $EF$ with the $GK$ state and also for the outer well of the $H\bar{H}$ state. For the $H\bar{H}$ state, a negative mass correction is obtained for the vibrational motion near the outer minimum, which accounts for most of the deviation between experiment and earlier theoretical work.
The purpose of the D-Wave adiabatic quantum computer is to find a set of qubit values that minimize its objective function. For various reasons, the set of qubit values returned by the D-Wave has errors. This paper presents a method of improving the results returned by the D-Wave. The method individually modifies the qubit values returned by the D-Wave to find a set of values which is a minimum of the objective function. That set however is not necessarily guaranteed to be a global minimum. The method is simple and easily incorporated into any algorithm that has direct access to the sets of va…
The class of problems represented by frustrated cluster loops, FCL, is a robust set of problems that spans a wide range of computational difficulty and that are easy to determine what their solutions are. Here, we use frustrated cluster loops to test the relative performance of the D-Wave without post-processing and the D-Wave with multi-qubit correction (MQC) post-processing. MQC post-processing has shown itself exceptionally beneficial in improving the performance of the D-Wave 2000Q when processing difficult FCL problems.
Quantum integer factorization is a potential quantum computing solution that may revolutionize cryptography. Nevertheless, a scalable and efficient quantum algorithm for noisy intermediate-scale quantum computers looks far-fetched. We propose an alternative factorization method, within the digitized-adiabatic quantum computing paradigm, by digitizing an adiabatic quantum factorization algorithm enhanced by shortcuts to adiabaticity techniques. We find that this fast factorization algorithm is suitable for available gate-based quantum computers. We test our quantum algorithm in an IBM quantum c…
Effective low-energy theories represent powerful theoretical tools to reduce the complexity in modeling interacting quantum many-particle systems. However, common theoretical methods rely on perturbation theory, which limits their applicability to weak interactions. Here we introduce the Variational Adiabatic Gauge Transformation (VAGT), a non-perturbative hybrid quantum algorithm that can use nowadays quantum computers to learn the variational parameters of the unitary circuit that brings the Hamiltonian to either its block-diagonal or full-diagonal form. If a Hamiltonian can be diagonalized …
Projective Quantum Eigensolver via Adiabatically Decoupled Subsystem Evolution: a Resource Efficient Approach to Molecular Energetics in Noisy Quantum Computers
This paper concerns quantum heuristics able to extend the domain of quantum computing, defining a promising way in the large number of well-known classical algorithms. Quantum approximate heuristics take advantage of alternation between a Hamiltonian defining the problem to solve and a mixing Hamiltonian. The adiabatic theorem initially defined in quantum physic allows to compute a solution for the Schrödinger equation, but the foundation of this methods requires strong skill in physics and mathematics. Our main objectives in this paper are at first to provide an algorithm-based presentation (…
In this work we present a quantum algorithm for multiobjective combinatorial optimization. We show how to map a convex combination of objective functions onto a Hamiltonian and then use that Hamiltonian to prove that the quantum adiabatic algorithm of Farhi \emph{et al.} [arXiv:quant-ph/0001106] can find Pareto-optimal solutions in finite time provided certain convex combinations of objectives are used and the underlying multiobjective problem meets certain restrictions.
We introduce and study the adiabatic dynamics of free-fermion models subject to a local Lindblad bath and in the presence of a time-dependent Hamiltonian. The merit of these models is that they can be solved exactly, and will help us to study the interplay between non-adiabatic transitions and dissipation in many-body quantum systems. After the adiabatic evolution, we evaluate the excess energy (average value of the Hamiltonian) as a measure of the deviation from reaching the target final ground state. We compute the excess energy in a variety of different situations, where the nature of the b…
We introduce the coherent state mapping ring-polymer molecular dynamics (CS-RPMD), a new method that accurately describes electronic non-adiabatic dynamics with explicit nuclear quantization. This new approach is derived by using coherent state mapping representation for the electronic degrees of freedom (DOF) and the ring-polymer path-integral representation for the nuclear DOF. CS-RPMD Hamiltonian does not contain any inter-bead coupling term in the state-dependent potential, which is a key feature that ensures correct electronic Rabi oscillations. Hamilton's equation of motion is used to sa…
Quantum phase transitions materialize as level crossings in the ground-state energy when the parameters of the Hamiltonian are varied. The resulting ground-state phase diagrams are straightforward to determine by exact diagonalization on classical computers, but are challenging on quantum computers because of the accuracy needed and the near degeneracy of competing states close to the level crossings. In this work, we use a local adiabatic ramp for state preparation to allow us to directly compute ground-state phase diagrams on a quantum computer via time evolution. This methodology is illustr…
We extend the work of Hen for the Bernstein-Vazirani problem and Simon's problem on an adiabatic quantum computer. Our results are based on the Ising objective function for quantum annealing. For each problem we determine its objective function, describe its Hamiltonian matrix, and show the Hamiltonian matrix for a small problem. Following the pattern of Hen, we discuss factoring of integers, particularly Shor's factoring algorithm in an adiabatic quantum computing environment.
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiabatic RPMD (SM-NRPMD), is based on the spin-mapping formalism for the electronic degrees of freedom (DOFs) and ring polymer path-integral description for the nuclear DOFs. Using the Stratonovich-Weyl transform for the electronic DOFs, and the Wigner transform for the nuclear DOFs, we derived an exact expression of the Kubo-transformed time-correlation function (TCF). We further derive the spin mapping non-adiabatic Mat…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and non-adiabatic coupling vectors are computed with algorithms for noisy intermediate-scale quantum devices, and time propagation is simulated with conventional methods for classical computers. The results of non-adiabatic transition dynamics from the $\tilde{B}$ state to $\tilde{A}$ state reproduce the trend reported in previous studies, which suggests that this…
The D-Wave adiabatic quantum annealer solves hard combinatorial optimization problems leveraging quantum physics. The newest version features over 1000 qubits and was released in August 2015. We were given access to such a machine, currently hosted at NASA Ames Research Center in California, to explore the potential for hard optimization problems that arise in the context of databases. In this paper, we tackle the problem of multiple query optimization (MQO). We show how an MQO problem instance can be transformed into a mathematical formula that complies with the restrictive input format accep…
We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach. We derive the path-integral partition function expression using the spin coherent state basis for the electronic states and the ring polymer formalism for the nuclear degrees of freedom (DOFs). This partition function provides an efficient sampling of the quantum statistics. Using the basic property of the Stratonovich-Weyl transformation, we derive a Hamiltonian which we propose for the dynamical propagation of the …
We propose a strategy for modeling the behavior of an adiabatic quantum computer described by an Ising Hamiltonian with $N$ sites and the coordination number $Z$. The method is based on the $1/Z$ expansion for the density matrix of the system. In each order, the ground state energy is found neglecting the higher-order correlations between the sites, as long as the set of equations remains non-singular. The conditions of the appearance of a singularity, equivalent to the disappearance of energy gap in the given approximation, can be directly obtained from the equations. Then the next order in t…
