A highly anticipated application for quantum computers is as a universal simulator of quantum many-body systems, as was conjectured by Richard Feynman in the 1980s. The last decade has witnessed the growing success of quantum computing for simulating static properties of quantum systems, i.e., the ground state energy of small molecules. However, it remains a challenge to simulate quantum many-body dynamics on current-to-near-future noisy intermediate-scale quantum computers. Here, we demonstrate successful simulation of nontrivial quantum dynamics on IBM's Q16 Melbourne quantum processor and Rigetti's Aspen quantum processor; namely, ultrafast control of emergent magnetism by THz radiation in an atomically-thin two-dimensional material. The full code and step-by-step tutorials for performing such simulations are included to lower the barrier to access for future research on these two quantum computers. As such, this work lays a foundation for the promising study of a wide variety of quantum dynamics on near-future quantum computers, including dynamic localization of Floquet states and topological protection of qubits in noisy environments.
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness the power of near-term quantum computers for simulations of larger systems, it is desirable to develop hybrid quantum-classical methods where the quantum computation is restricted to a small portion of the system. This is of particular relevance for molecules and solids where an active region requires a higher level of theoretical accuracy than its environme…
Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel materials for applications spanning research and industry. Since quantum effects arise at the nano-scale, these systems are difficult to simulate on classical computers. Quantum computers can efficiently simulate quantum many-body systems, yet current quantum algorithms for calculating thermal properties of these systems incur significant computational costs in that they either prepare the full thermal state on the quantum computer, or th…
Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology for entertainment, healthcare, and sustainability. The emergence of digital quantum computers (DQCs), which can efficiently perform quantum simulations that are otherwise intractable on classical computers, provides a promising path forward for testing and analyzing the remarkable, and often counter-intuitive, behavior of quantum materials. Equipped with the…
ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional, time-dependent Heisenberg Hamiltonain. ArQTiC includes modules for generating quantum programs for real- and imaginary-time evolution, quantum circuit optimization, connection to various quantum backends via the cloud, and post-processing of quantum results. By enabling users to seamlessly perform and analyze materials simulations on quantum computers by simply provi…
Trapped-ion quantum information processors store information in atomic ions maintained in position in free space via electric fields. Quantum logic is enacted via manipulation of the ions' internal and shared motional quantum states using optical and microwave signals. While trapped ions show great promise for quantum-enhanced computation, sensing, and communication, materials research is needed to design traps that allow for improved performance by means of integration of system components, including optics and electronics for ion-qubit control, while minimizing the near-ubiquitous electric-f…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can sometimes fall short of delivering accurate and reliable results. Quantum computing has been discussed as an avenue to overcome these issues, but only limited work has been done to outline how they may impact battery simulations. In this work, we provide a detailed answer to the following question: how can a quantum computer be used to simulate key properties of…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure problems and idealized model Hamiltonians, the highly relevant problem of directly solving a complex correlated material appears to require a prohibitive amount of resources. Here, we show that by using a hybrid quantum-classical algorithm that incorporates the power of a small quantum computer into a framework of classical embedding algorithms, the electronic s…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate scale quantum computers using embedding theories, and we give examples for a specific class of materials, i.e., spin defects in solids. These are promising systems to build future quantum technologies, e.g., computers, sensors and devices for quantum communicat…
Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a subset of one-dimensional materials Hamiltonians, thereby enabling simulations out to arbitrarily long times. Furthermore, by removing the effective limit on the number of feasibly simulatable time-steps, the const…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be estimated. These include Green's functions used to compute electron transport in materials and the one-particle reduced density matrices used to compute electric dipoles of molecules. In this paper, we propose a quantum-classical hybrid algorithm to efficiently estimate such ground state properties with high accuracy using low-depth quantum circuits. We prov…
Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-error rates and short decoherence times, however, NISQ computers can only produce high-fidelity results for those quantum circuits smaller than some given circuit size. Dynamic simulations, therefore, pose a challenge as current algorithms produce circuits that grow in size with each subsequent time-step of the simulation. This underscores the crucial role of quantum circuit compilers to produce executable quantum circui…
We propose an algorithm to obtain Green's functions as a continued fraction on quantum computers, which is based on the construction of the Krylov basis using variational quantum algorithms, and included in a Lanczos iterative scheme. This allows the integration of quantum algorithms with first principles material science simulations, as we demonstrate within the dynamical mean-field theory (DMFT) framework. DMFT enables quantitative predictions for strongly correlated materials, and relies on the calculation of Green's functions. On conventional computers the exponential growth of the Hilbert…
Quantum simulation can beat current classical computers with minimally a few tens of qubits and will likely become the first practical use of a quantum computer. One promising application of quantum simulation is to attack challenging quantum chemistry problems. Here we report an experimental demonstration that a small nuclear-magnetic-resonance (NMR) quantum computer is already able to simulate the dynamics of a prototype chemical reaction. The experimental results agree well with classical simulations. We conclude that the quantum simulation of chemical reaction dynamics not computable on cu…
In this paper, we firstly briefly review the duality quantum computer. Distinctly, the generalized quantum gates, the basic evolution operators in a duality quantum computer are no longer unitary, and they can be expressed in terms of linear combinations of unitary operators. All linear bounded operators can be realized in a duality quantum computer, and unitary operators are just the extreme points of the set of generalized quantum gates. A d-slits duality quantum computer can be realized in an ordinary quantum computer with an additional qudit using the duality quantum computing mode. Dualit…
We have developed a concrete quantum simulation scheme and experimentally simulated a pairing model on an NMR quantum computer. The design of our experiment includes choosing an appropriate initial state in order to make our scheme scalable in near future, and the accomplishment of our experiment makes use of twice Fourier transforms so that our method is applicable to other physical models. Our results show that the experimental simulation can give the spectrum of the simulated Hamiltonian. Consequently, the potential power of a quantum computer on the simulation of complex physical systems i…
We define formally decohered quantum computers (using density matrices), and present a simulation of them by a probabalistic classical Turing Machine. We study the slowdown of the simulation for two cases: (1) sequential quantum computers, or quantum Turing machines(QTM), and (2) parallel quantum computers, or quantum circuits. This paper shows that the computational power of decohered quantum computers depends strongly on the amount of parallelism in the computation. The expected slowdown of the simulation of a QTM is polynomial in time and space of the quantum computation, for any non zero d…
Using a numerical simulation of the evolution of a qubit interacting with the environment we show that quantum error detection and correction can work effectively even when the recovery procedure introduces errors.
This paper shows a novel way of simulating a Markov process by a quantum computer. The main purpose of the paper is to show a particular application of quantum computing in the field of stochastic processes analysis. Using a Quantum computer, the process could be superposed, where the random variables of the Markov chain are represented by entangled qubit states, which gives the great opportunity of having all the possible scenarios simultaneously.
A construction is given for simulating any deterministic finite state machine (FSM) on a quantum computer in a space-efficient manner. By constructing a superposition of input strings of lengths K or less, questions can be asked about the FSM, such as the inputs that reach particular nodes, and the answers can be found using a search algorithm such as Grover's. This has implications for the eventual utility of quantum computers for software validation.
To efficiently implement many-qubit gates for use in quantum simulations on quantum computers we develop and present methods reexpressing exp[-i (H_1 + H_2 + ...) Δt] as a product of factors exp[-i H_1 Δt], exp[-i H_2 Δt], ... which is accurate to 3rd or 4th order in Δt. The methods we derive are an extended form of symplectic method and can also be used for the integration of classical Hamiltonians on classical computers. We derive both integral and irrational methods, and find the most efficient methods in both cases.
We provide fast algorithms for simulating many body Fermi systems on a universal quantum computer. Both first and second quantized descriptions are considered, and the relative computational complexities are determined in each case. In order to accommodate fermions using a first quantized Hamiltonian, an efficient quantum algorithm for anti-symmetrization is given. Finally, a simulation of the Hubbard model is discussed in detail.
Simulation of time dynamical physical problems has been a challenge for classical computers due to their time-complexity. To demonstrate the dominance of quantum computers over classical computers in this regime, here we simulate a semi-empirical model where two neutral particles interact through Lennard-Jones potential in a one-dimensional system. We implement the above scenario on the IBM quantum experience platform using a 5-qubit real device. We construct the Hamiltonian and then efficiently map it to quantum operators onto quantum gates using the time-evolutionary unitary matrix obtained …
We show that the time evolution of the wave function of a quantum mechanical many particle system can be implemented very efficiently on a quantum computer. The computational cost of such a simulation is comparable to the cost of a conventional simulation of the corresponding classical system. We then sketch how results of interest, like the energy spectrum of a system, can be obtained. We also indicate that ultimately the simulation of quantum field theory might be possible on large quantum computers. We want to demonstrate that in principle various interesting things can be done. Actual appl…
Despite using a novel model of computation, quantum computers break down programs into elementary gates. Among such gates, entangling gates are the most expensive. In the context of fermionic simulations, we develop a suite of compilation and optimization techniques that massively reduce the entangling-gate counts. We exploit the well-studied non-quantum optimization algorithms to achieve up to 24\% savings over the state of the art for several small-molecule simulations, with no loss of accuracy or hidden costs. Our methodologies straightforwardly generalize to wider classes of near-term simu…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described by models which we cannot solve with sufficient accuracy, neither analytically nor numerically with classical computers. Using a quantum computer to simulate such quantum systems has been viewed as a key application of quantum computation from the very beginning of the field in the 1980s. Moreover, useful results beyond the reach of classical computation ar…
We design a quantum circuit in IBM quantum computer that mimics the dynamics of single photon in a coupled cavity system. By suitably choosing the gate parameters in the quantum circuit, we could transfer an unknown qubit state between the qubits. The condition for perfect state transfer is obtained by solving the unitary time dynamics governed by the Hamiltonian of the coupled cavity system. We then demonstrate the dynamics of entanglement between the two-qubits and show violation of Bell's inequality in IBM quantum computer.
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an hydrogen molecule and calculate its ground-state energy. We utilize the NMR interferometry method to measure the phase shift and iterate the process to get a high precision. Finally we get 17 precise bits of the energy value, and we also analyze the source of the error in the simulation.
In the effort to develop useful quantum computers simulating quantum machines with conventional computing resources is a key capability. Such simulations will always face limits preventing the emulation of quantum computers of substantial scale but by pushing the envelope as far as possible through optimal choices of algorithms and hardware the value of the simulator tool is maximized. This work reviews the state-of-the-art numerical simulation methods i.e. the classical algorithms that emulate quantum computer evolution under specific operations. We focus on the mainstream state-vector and te…
We present a general scheme for performing a simulation of the dynamics of one quantum system using another. This scheme is used to experimentally simulate the dynamics of truncated quantum harmonic and anharmonic oscillators using nuclear magnetic resonance. We believe this to be the first explicit physical realization of such a simulation.
State-of-the-art cosmological simulations on classical computers are limited by time, energy, and memory usage. Quantum computers can perform some calculations exponentially faster than classical computers, using exponentially less energy and memory, and may enable extremely large simulations that accurately capture the whole dynamic range of structure in the Universe within statistically representative cosmic volumes. However, not all computational tasks exhibit a `quantum advantage'. Quantum circuits act linearly on quantum states, so nonlinearities (e.g. self-gravity in cosmological simulat…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of required qubits can be reduced by a factor of two or more. There is no need to go into the basis of the Hilbert space for this reduction because all operations can be performed in the operator space. The scheme is conceived as a pre-computational step that would be performed on a classical computer prior to the actual quantum simulation. We apply this schem…
Comment on the Letter ``Polynomial-Time Simulation of Pairing Models on a Quantum Computer'', L. A. Wu, M. S. Byrd and D. A. Lidar, Phys. Rev. Lett. 89, 057904 (2002).
Recent development in quantum information sciences and technologies, especially building programmable quantum computers, provide us new opportunities to study fundamental aspects of quantum mechanics. We propose qubit models to emulate the quantum measurement process, in which the quantum information of a qubit is mapped to a collection of qubits acting as the measurement device. One model is motivated by single-photon detection and the other by spin measurement. Both models are scalable to generate Schrödinger cat-like state, and their corresponding quantum circuits are shown explicitly. Larg…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical possibility, recent advances in hardware mean that quantum computing devices now exist that can carry out quantum computation on a limited scale. Thus it is now a real possibility, and of central importance at this time, to assess the potential impact of quantum computers on real problems of interest. One of the earliest and most compelling applicati…
Extensions of average Hamiltonian theory to quantum computation permit the design of arbitrary Hamiltonians, allowing rotations throughout a large Hilbert space. In this way, the kinematics and dynamics of any quantum system may be simulated by a quantum computer. A basis mapping between the systems dictates the average Hamiltonian in the quantum computer needed to implement the desired Hamiltonian in the simulated system. The flexibility of the procedure is illustrated with NMR on 13-C labelled Alanine by creating the non-physical Hamiltonian ZZZ corresponding to a three body interaction.
We present a computer simulation model of Wheeler's delayed choice experiment that is a one-to-one copy of an experiment reported recently (V. Jacques {\sl et al.}, Science 315, 966 (2007)). The model is solely based on experimental facts, satisfies Einstein's criterion of local causality and does not rely on any concept of quantum theory. Nevertheless, the simulation model reproduces the averages as obtained from the quantum theoretical description of Wheeler's delayed choice experiment. Our results prove that it is possible to give a particle-only description of Wheeler's delayed choice expe…
We present an exact simulation of a one-dimensional transverse Ising spin chain with a quantum computer. We construct an efficient quantum circuit that diagonalizes the Ising Hamiltonian and allows to obtain all eigenstates of the model by just preparing the computational basis states. With an explicit example of that circuit for $n=4$ spins, we compute the expected value of the ground state magnetization, the time evolution simulation and provide a method to also simulate thermal evolution. All circuits are run in IBM and Rigetti quantum devices to test and compare them qualitatively.
One of the major approaches to neuromorphic computing is using memristors as analogue synapses. We propose unitary quantum gates that exhibit memristive behaviours, including Ohm's law, pinched hysteresis loop and synaptic plasticity. Hysteresis depending on the quantum phase and long-term plasticity that encodes the quantum state are observed. We also propose a three-layer neural network with the capability of universal quantum computing. Quantum state classification on the memristive neural network is demonstrated. Our results pave the way towards brain-inspired quantum computing. We obtain …
Simulating quantum systems is believed to be one of the first applications for which quantum computers may demonstrate a useful advantage. For many problems in physics, we are interested in studying the evolution of the electron-phonon Hamiltonian, for which efficient digital quantum computing schemes exist. Yet to date, no accurate simulation of this system has been produced on real quantum hardware. In this work, we consider the absolute resource cost for gate-based quantum simulation of small electron-phonon systems as dictated by the number of Trotter steps and bosonic energy levels necess…
We propose a method for computing space-resolved correlation properties of the two-dimensional Hubbard model within a quantum-classical embedding strategy that uses a Noisy, Intermediate Scale Quantum (NISQ) computer to solve the embedded model. While previous approaches were limited to purely local, one-impurity embedded models, requiring at most four qubits and relatively shallow circuits, we solve a two-impurity model requiring eight qubits with an advanced hybrid scheme on top of the Variational Quantum Eigensolver algorithm. This iterative scheme, dubbed Natural Orbitalization (NOization)…
Classical simulation is important because it sets a benchmark for quantum computer performance. Classical simulation is currently the only way to exercise larger numbers of qubits. To achieve larger simulations, sparse matrix processing is emphasized below while trading memory for processing. It performed well within NCSA supercomputers, giving a state vector in convenient continuous portions ready for post processing.
The research community has been actively working on the realization of quantum computer. But the large scale commercial quantum computers are not a reality yet quantum computing field has become richer by day with the advent of algorithms and the avenue of its application in multiple domains. Availability of efficient quantum simulators will enable the researchers to quickly verify their results and concepts in order to establish a working proof of correctness. One important algorithm that has become one of the basic ingredients to build other algorithms and models is the Grover's search Algor…
The dynamic linear response of a quantum system is critical for understanding both the structure and dynamics of strongly-interacting quantum systems, including neutron scattering from materials, photon and electron scattering from atomic systems, and electron and neutrino scattering by nuclei. We present a general algorithm for quantum computers to calculate the dynamic linear response function with controlled errors and to obtain information about specific final states that can be directly compared to experimental observations.
We propose a polynomial-time algorithm for simulation of the class of pairing Hamiltonians, e.g., the BCS Hamiltonian, on an NMR quantum computer. The algorithm adiabatically finds the low-lying spectrum in the vicinity of the gap between ground and first excited states, and provides a test of the applicability of the BCS Hamiltonian to mesoscopic superconducting systems, such as ultra-small metallic grains.
We present a hybrid quantum-classical algorithm for the time evolution of out-of-equilibrium thermal states. The method depends upon classically computing a sparse approximation to the density matrix, and then time-evolving each matrix element via the quantum computer. For this exploratory study, we investigate the time-dependent Heisenberg model with five spins on the Rigetti Forest quantum virtual machine and a one spin system on the Rigetti 8Q-Agave quantum processor.
Photosynthesis is an important and complex physical process in nature, whose comprehensive understanding would have many relevant industrial applications, for instance in the field of energy production. In this paper we propose a quantum algorithm for the simulation of the excitonic transport of energy, occurring in the first stage of the process of photosynthesis. The algorithm takes in account the quantum and environmental effects (pure-dephasing), influencing the quantum transport. We performed quantum simulations of such phenomena, for a proof of concept scenario, in an actual quantum comp…
It is shown that under reasonable assumptions a Drake-style equation can be obtained for the probability that our universe is the result of a deliberate simulation. Evaluating loose bounds for certain terms in the equation shows that the probability is unlikely to be as high as previously reported in the literature, especially in a scenario where the simulations are recursive. Furthermore, we investigate the possibility of eavesdropping from the outside of such a simulation and introduce a general attack that can circumvent attempts at quantum cryptography inside the simulation, even if the qu…
