One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena such as high temperature superconductivity, solid-state physics, transition metal catalysis, and certain biochemical reactions. In turn, this increased understanding may help us to refine, and perhaps even one day design, new compounds of scientific and industrial importance. However, building a sufficiently large quantum computer will be a difficult scientific challenge. As a result, developments that enable these problems to be tackled with fewer quantum resources should be considered important. Driven by this potential utility, quantum computational chemistry is rapidly emerging as an interdisciplinary field requiring knowledge of both quantum computing and computational chemistry. This review provides a comprehensive introduction to both computational chemistry and quantum computing, bridging the current knowledge gap. Major developments in this area are reviewed, with a particular focus on near-term quantum computation. Illustrations of key methods are provided, explicitly demonstrating how to map chemical problems onto a quantum computer, and how to solve them. The review concludes with an outlook on this nascent field.

Quantum computational chemistry

Quantum computing experiments are moving into a new realm of increasing size and complexity, with the short-term goal of demonstrating an advantage over classical computers. Boson sampling is a promising platform for such a goal; however, the number of detected single photons is up to five so far, limiting these small-scale implementations to a proof-of-principle stage. Here, we develop solid-state sources of highly efficient, pure, and indistinguishable single photons and 3D integration of ultralow-loss optical circuits. We perform experiments with 20 pure single photons fed into a 60-mode interferometer. In the output, we detect up to 14 photons and sample over Hilbert spaces with a size up to 3.7×10^{14}, over 10 orders of magnitude larger than all previous experiments, which for the first time enters into a genuine sampling regime where it becomes impossible to exhaust all possible output combinations. The results are validated against distinguishable samplers and uniform samplers with a confidence level of 99.9%.

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Boson Sampling with 20 Input Photons and a 60-Mode Interferometer in a 10^{14}-Dimensional Hilbert Space.

Quantum entanglement involving coherent superpositions of macroscopically distinct states is among the most striking features of quantum theory, but its realization is challenging because such states are extremely fragile. Using a programmable quantum simulator based on neutral atom arrays with interactions mediated by Rydberg states, we demonstrate the creation of “Schrodinger cat” states of the Greenberger-Horne-Zeilinger (GHZ) type with up to 20 qubits. Our approach is based on engineering the energy spectrum and using optimal control of the many-body system. We further demonstrate entanglement manipulation by using GHZ states to distribute entanglement to distant sites in the array, establishing important ingredients for quantum information processing and quantum metrology.

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Generation and manipulation of Schrödinger cat states in Rydberg atom arrays

Quantum entanglement involving coherent superpositions of macroscopically distinct states is among the most striking features of quantum theory, but its realization is challenging, since such states are extremely fragile. Using a programmable quantum simulator based on neutral atom arrays with interactions mediated by Rydberg states, we demonstrate the deterministic generation of 'Schrodinger cat' states of the Greenberger-Horne-Zeilinger (GHZ) type with up to 20 qubits. Our approach is based on engineering the energy spectrum and using optimal control of the many-body system. We further demonstrate entanglement manipulation by using GHZ states to distribute entanglement to distant sites in the array, establishing important ingredients for quantum information processing and quantum metrology.

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Generation and manipulation of Schr\"odinger cat states in Rydberg atom arrays

Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantum computing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantum computing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantum computing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantum computing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.

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Digitized adiabatic quantum computing with a superconducting circuit, part I: Theory

Multipartite entangled states are crucial for numerous applications in quantum information science. However, the generation and verification of multipartite entanglement on fully controllable and scalable quantum platforms remains an outstanding challenge. We report the deterministic generation of an 18-qubit Greenberger-Horne-Zeilinger (GHZ) state and multicomponent atomic Schrodinger cat states of up to 20 qubits on a quantum processor, which features 20 superconducting qubits, also referred to as artificial atoms, interconnected by a bus resonator. By engineering a one-axis twisting Hamiltonian, the system of qubits, once initialized, coherently evolves to multicomponent atomic Schrodinger cat states—that is, superpositions of atomic coherent states including the GHZ state—at specific time intervals as expected. Our approach on a solid-state platform should not only stimulate interest in exploring the fundamental physics of quantum many-body systems, but also enable the development of applications in practical quantum metrology and quantum information processing.

Generation of multicomponent atomic Schrödinger cat states of up to 20 qubits.

We report on deterministic generation of 18-qubit genuinely entangled Greenberger-Horne-Zeilinger (GHZ) state and multi-component atomic Schrodinger cat states of up to 20 qubits on a quantum processor, which features 20 superconducting qubits interconnected by a bus resonator. By engineering a one-axis twisting Hamiltonian enabled by the resonator-mediated interactions, the system of qubits initialized coherently evolves to an over-squeezed, non-Gaussian regime, where atomic Schrodinger cat states, i.e., superpositions of atomic coherent states including GHZ state, appear at specific time intervals in excellent agreement with theory. With high controllability, we are able to take snapshots of the dynamics by plotting quasidistribution $Q$-functions of the 20-qubit atomic cat states, and globally characterize the 18-qubit GHZ state which yields a fidelity of $0.525\pm0.005$ confirming genuine eighteen-partite entanglement. Our results demonstrate the largest entanglement controllably created so far in solid state architectures, and the process of generating and detecting multipartite entanglement may promise applications in practical quantum metrology, quantum information processing and quantum computation.

Jie Hao

Papers

Generation of multicomponent atomic Schrödinger cat states of up to 20 qubits.

Observation of multi-component atomic Schr\"odinger cat states of up to 20 qubits