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Quantum chemistry calculations are important applications of quantum annealing. For practical applications in quantum chemistry, it is essential to estimate a ground state energy of the Hamiltonian with chemical accuracy. However, there are…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Combining quantum computers with classical compute power has become a standard means for developing algorithms that are eventually supposed to beat any purely classical alternatives. While in-principle advantages for solution quality or…
Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, comparatively little attention has been paid to estimating the…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
Most continuous mathematical formulations arising in science and engineering can only be solved numerically and therefore approximately. We shall always assume that we're dealing with a numerical approximation to the solution. There are two…
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
Estimating ground state energies of many-body Hamiltonians is a central task in many areas of quantum physics. In this work, we give quantum algorithms which, given any $k$-body Hamiltonian $H$, compute an estimate for the ground state…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…
Estimating the eigenstate properties of quantum systems is a long-standing, challenging problem for both classical and quantum computing. Existing universal quantum algorithms typically rely on ideal and efficient query models (e.g. time…
A projective measurement of energy (PME) on a quantum system is a quantum measurement, determined by the Hamiltonian of the system. PME protocols exist when the Hamiltonian is given in advance. Unknown Hamiltonians can be identified by…
The problem of sampling outputs of quantum circuits has been proposed as a candidate for demonstrating a quantum computational advantage (sometimes referred to as quantum "supremacy"). In this work, we investigate whether quantum advantage…
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (NISQ) devices. A particular application is to obtain ground…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
We develop analytical gradients of ground- and excited-state energies with respect to system parameters including the nuclear coordinates for the hybrid quantum/classical multistate contracted variational quantum eigensolver (MC-VQE)…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
The variational quantum eigensolver (VQE) remains one of the most popular near-term quantum algorithms for solving the electronic structure problem. Yet, for its practicality, the main challenge to overcome is improving the quantum…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…