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Range‐separated density functional theory using multiresolution analysis and quantum computing
(2024)
Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.
A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers
(2021)
We develop computationally affordable and encoding independent gradient evaluation procedures for unitary coupled-cluster type operators, applicable on quantum computers. We show that, within our framework, the gradient of an expectation value with respect to a parameterized n-fold fermionic excitation can be evaluated by four expectation values of similar form and size, whereas most standard approaches, based on the direct application of the parameter-shift-rule, come with an associated cost of O(2 2n) expectation values. For real wavefunctions, this cost can be further reduced to two expectation values. Our strategies are implemented within the open-source package Tequila and allow blackboard style construction of differentiable objective functions. We illustrate initial applications through extended adaptive approaches for electronic ground and excited states.
Near-term quantum computation holds potential across multiple application domains. However, imperfect preparation and evolution of states due to algorithmic and experimental shortcomings, characteristic in the near-term implementation, would typically result in measurement outcomes deviating from the ideal setting. It is thus crucial for any near-term application to quantify and bound these output errors. We address this need by deriving robustness intervals which are guaranteed to contain the output in the ideal setting. The first type of interval is based on formulating robustness bounds as semidefinite programs, and uses only the first moment and the fidelity to the ideal state. Furthermore, we consider higher statistical moments of the observable and generalize bounds for pure states based on the non-negativity of Gram matrices to mixed states, thus enabling their applicability in the NISQ era where noisy scenarios are prevalent. Finally, we demonstrate our results in the context of the variational quantum eigensolver (VQE) on noisy and noiseless simulations.
We present the meta-variational quantum eigensolver (VQE), an algorithm capable of learning the ground-state energy profile of a parameterized Hamiltonian. If the meta-VQE is trained with a few data points, it delivers an initial circuit parameterization that can be used to compute the ground-state energy of any parameterization of the Hamiltonian within a certain trust region. We test this algorithm with an XXZ spin chain, an electronic H4 Hamiltonian, and a single-transmon quantum simulation. In all cases, the meta-VQE is able to learn the shape of the energy functional and, in some cases, it results in improved accuracy in comparison with individual VQE optimization. The meta-VQE algorithm introduces both a gain in efficiency for parameterized Hamiltonians in terms of the number of optimizations and a good starting point for the quantum circuit parameters for individual optimizations. The proposed algorithm can be readily mixed with other improvements in the field of variational algorithms to shorten the distance between the current state of the art and applications with quantum advantage.
The parameters of a quantum system grow exponentially with the number of involved quantum particles. Hence, the associated memory requirement to store or manipulate the underlying wavefunction goes well beyond the limit of the best classical computers for quantum systems composed of a few dozen particles, leading to serious challenges in their numerical simulation. This implies that the verification and design of new quantum devices and experiments are fundamentally limited to small system size. It is not clear how the full potential of large quantum systems can be exploited. Here, we present the concept of quantum computer designed quantum hardware and apply it to the field of quantum optics. Specifically, we map complex experimental hardware for high-dimensional, many-body entangled photons into a gate-based quantum circuit. We show explicitly how digital quantum simulation of Boson sampling experiments can be realized. We then illustrate how to design quantum-optical setups for complex entangled photonic systems, such as high-dimensional Greenberger–Horne–Zeilinger states and their derivatives. Since photonic hardware is already on the edge of quantum supremacy and the development of gate-based quantum computers is rapidly advancing, our approach promises to be a useful tool for the future of quantum device design.
Artificial intelligence (AI) is a potentially disruptive tool for physics and science in general. One crucial question is how this technology can contribute at a conceptual level to help acquire new scientific understanding. Scientists have used AI techniques to rediscover previously known concepts. So far, no examples of that kind have been reported that are applied to open problems for getting new scientific concepts and ideas. Here, we present Theseus, an algorithm that can provide new conceptual understanding, and we demonstrate its applications in the field of experimental quantum optics. To do so, we make four crucial contributions. (i) We introduce a graph-based representation of quantum optical experiments that can be interpreted and used algorithmically. (ii) We develop an automated design approach for new quantum experiments, which is orders of magnitude faster than the best previous algorithms at concrete design tasks for experimental configuration. (iii) We solve several crucial open questions in experimental quantum optics which involve practical blueprints of resource states in photonic quantum technology and quantum states and transformations that allow for new foundational quantum experiments. Finally, and most importantly, (iv) the interpretable representation and enormous speed-up allow us to produce solutions that a human scientist can interpret and gain new scientific concepts from outright. We anticipate that Theseus will become an essential tool in quantum optics for developing new experiments and photonic hardware. It can further be generalized to answer open questions and provide new concepts in a large number of other quantum physical questions beyond quantum optical experiments. Theseus is a demonstration of explainable AI (XAI) in physics that shows how AI algorithms can contribute to science on a conceptual level.
Adaptive construction of ansatz circuits offers a promising route towards applicable variational quantum eigensolvers on near-term quantum hardware. Those algorithms aim to build up optimal circuits for a certain problem and ansatz circuits are adaptively constructed by selecting and adding entanglers from a predefined pool. In this work, we propose a way to construct entangler pools with reduced size by leveraging classical algorithms. Our method uses mutual information between the qubits in classically approximated ground state to rank and screen the entanglers. The density matrix renormalization group method is employed for classical precomputation in this work. We corroborate our method numerically on small molecules. Our numerical experiments show that a reduced entangler pool with a small portion of the original entangler pool can achieve same numerical accuracy. We believe that our method paves a new way for adaptive construction of ansatz circuits for variational quantum algorithms.
A universal fault-tolerant quantum computer that can efficiently solve problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimental advancement toward realizing such devices will potentially take decades of research, noisy intermediate-scale quantum (NISQ) computers already exist. These computers are composed of hundreds of noisy qubits, i.e., qubits that are not error corrected, and therefore perform imperfect operations within a limited coherence time. In the search for achieving quantum advantage with these devices, algorithms have been proposed for applications in various disciplines spanning physics, machine learning, quantum chemistry, and combinatorial optimization. The overarching goal of such algorithms is to leverage the limited available resources to perform classically challenging tasks. In this review, a thorough summary of NISQ computational paradigms and algorithms is provided. The key structure of these algorithms and their limitations and advantages are discussed. A comprehensive overview of various benchmarking and software tools useful for programming and testing NISQ devices is additionally provided.
We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.
Variational quantum algorithms are currently the most promising class of algorithms for deployment on near-term quantum computers. In contrast to classical algorithms, there are almost no standardized methods in quantum algorithmic development yet, and the field continues to evolve rapidly. As in classical computing, heuristics play a crucial role in the development of new quantum algorithms, resulting in a high demand for flexible and reliable ways to implement, test, and share new ideas. Inspired by this demand, we introduce tequila, a development package for quantum algorithms in python, designed for fast and flexible implementation, prototyping and deployment of novel quantum algorithms in electronic structure and other fields. tequila operates with abstract expectation values which can be combined, transformed, differentiated, and optimized. On evaluation, the abstract data structures are compiled to run on state of the art quantum simulators or interfaces.
The use of near term quantum devices for compression of information is an exciting prospect which can enable the use of quantum resources for complex tasks. To this end, different compression algorithms, including the quantum autoencoder, have been proposed. These algorithms rely on trained parameterized quantum circuits to perform the compression. The success of the training depends on the structure of the employed circuit, whose design can be difficult to generalize. In this work we propose a novel strategy to design quantum circuits using an evolutionary algorithm, with a restricted gate set based on classical logic operations. The use of the limited gate set enables efficient simulation of the quantum circuit. We show initial applications for compression of different family of states, including single particle states, two particle states, random states, prime states, among others. This opens a new path for using near term quantum devices for compressing quantum data and facilitating efficient quantum simulations for various tasks.
We provide an integration of the universal, perturbative explicitly correlated [2]R12-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying reference method significantly while requiring no additional quantum resources. The proposed approach only requires knowledge of the one- and two-particle reduced density matrices (RDMs) of the reference wavefunction; these can be measured after having reached convergence in the VQE. This computation comes at a cost that scales as the sixth power of the number of electrons. We explore the performance of the VQE + [2]R12 approach using both conventional Gaussian basis sets and our recently proposed directly determined pair-natural orbitals obtained by multiresolution analysis (MRA-PNOs). Both Gaussian orbital and PNOs are investigated as a potential set of complementary basis functions in the computation of [2]R12. In particular the combination of MRA-PNOs with [2]R12 has turned out to be very promising – persistently throughout our data, this allowed very accurate simulations at a quantum cost of a minimal basis set. Additionally, we found that the deployment of PNOs as complementary basis can greatly reduce the number of complementary basis functions that enter the computation of the correction at a complexity.
Directly determined pair-natural orbitals and their implications on quantum algorithms for chemistry
(2021)
I will discuss recent results that apply directly determined pair-natural orbitals to quantum chemistry algorithms on quantum computers (arxiv:2008.02819). The approach allows the automated construction of system-adapted orbitals through a classical surrogate model, leading to compact Hamiltonians with significantly reduced qubit requirements. Furthermore, the physical properties of the surrogate model can be exploited in the construction of low-depth quantum circuits. I will give a high level overwiev over the involved physical principles and numerical techniques, combined with more detailed illustrations on explicit examples.
The variational quantum eigensolver is a near-term quantum algorithm for solving molecular electronic structure problems on quantum devices. However, current hardware is restricted by the availability of only few, noisy qubits. This limits the investigation of larger, more complex molecules. In this work, we investigate how far we can go with classical or close-to-classical treatment while staying within the framework of quantum circuits. To this end, we consider both a naive and a physically motivated product ansatz for the parametrized wavefunction in form of the separable pair ansatz, which is classically efficient; this is combined with classical post-treatment to account for interactions between subsystems originating from this ansatz. The classical treatment is given by another quantum circuit that has support between the enforced subsystems and is folded into the Hamiltonian. To avoid an exponential increase in the number of Hamiltonian terms, the entangling operations are constructed from purely Clifford or near-Clifford circuits. While purely Clifford circuits can be simulated efficiently classically, they are not universal; in order to account for the thus missing expressibility, near-Clifford circuits with only few, selected non-Clifford gates are employed. The exact circuit structure to do so is molecule-dependent and is constructed using simulated annealing and genetic algorithms. We demonstrate our approach on a set of molecules of interest and explore how far the methodology reaches. Empirical validation of our approach using numerical simulations shows up to a 50% qubit reduction for some molecules.
There is widespread interest in calculating the energy spectrum of a Hamiltonian, for example to analyze optical spectra and energy deposition by ions in materials. In this study, we propose a quantum algorithm that samples the set of energies within a target energy-interval without requiring good approximations of the target energy-eigenstates. We discuss the implementation of direct and iterative amplification protocols and give resource and runtime estimates. We illustrate initial applications by amplifying excited states on molecular hydrogen.
As we continue to find applications where the currently available noisy devices exhibit an advantage over their classical counterparts, the efficient use of quantum resources is highly desirable. The notion of quantum autoencoders was proposed as a way for the compression of quantum information to reduce resource requirements. Here, we present a strategy to design quantum autoencoders using evolutionary algorithms for transforming quantum information into lower-dimensional representations. We successfully demonstrate the initial applications of the algorithm for compressing different families of quantum states. In particular, we point out that using a restricted gate set in the algorithm allows for efficient simulation of the generated circuits. This approach opens the possibility of using classical logic to find low representations of quantum data, using fewer computational resources.
