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We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Variational Quantum Eigensolver (VQE) is a promising algorithm for near-term quantum machines. It can be used to estimate the ground state energy of a molecule by performing separate measurements of $O(N^4)$ terms. Several recent papers…
Quantum phase estimation is the workhorse behind any quantum algorithm and a promising method for determining ground state energies of strongly correlated quantum systems. Low-cost quantum phase estimation techniques make use of circuits…
We introduce a new kind of expectation transformer for a mixed classical-quantum programming language. Our semantic approach relies on a new notion of a cost structure, which we introduce and which can be seen as a specialisation of the…
Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost…
Quantum computers are a highly promising tool for efficiently simulating quantum many-body systems. The preparation of their eigenstates is of particular interest and can be addressed, e.g., by quantum phase estimation algorithms. The…
It is known that a quantum computer operating on electron-spin qubits with single-electron Hamiltonians and assisted by single-spin measurements can be simulated efficiently on a classical computer. We show that the exponential speed-up of…
Phase kickback is a fundamental primitive that is used in many quantum algorithms, such as quantum phase estimation. Here we observe that by using information about the controlled unitary, we can replace the controlled unitary with an…
Scalable quantum computation in realistic devices requires that precise control can be implemented efficiently in the presence of decoherence and operational errors. We propose a general constructive procedure for designing robust unitary…
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…
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…
Easy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref: J. Comput. Chem. 2023, 44, 1174], we further propose 1)…
Quantum generative learning is a promising application of quantum computers, but faces several trainability challenges, including the difficulty in experimental gradient estimations. For certain structured quantum generative models,…
We propose a practical scheme for one-way quantum computing based on efficient generation of 2D cluster state in thermal cavities. We achieve a controlled-phase gate that is neither sensitive to cavity decay nor to thermal field by adding a…
We perform a detailed resource estimate for the prospect of using deep entanglement renormalization ansatz (DMERA) on a fault-tolerant quantum computer, focusing on the regime in which the target system is large. For probing a relatively…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
Thermodynamic and flash equilibrium calculations are the cornerstones of simulation process calculations. The iterative approach, a widely used nonlinear problem-solving technique, relies on derivative calculations throughout the procedure…
Sampling noisy intermediate-scale quantum devices is a fundamental step that converts coherent quantum-circuit outputs to measurement data for running variational quantum algorithms that utilize gradient and Hessian methods in cost-function…