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Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…
Recent practical approaches for the use of current generation noisy quantum devices in the simulation of quantum many-body problems have been dominated by the use of a variational quantum eigensolver (VQE). These coupled quantum-classical…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
Great efforts have been dedicated in recent years to explore practical applications for noisy intermediate-scale quantum (NISQ) computers, which is a fundamental and challenging problem in quantum computing. As one of the most promising…
By exploiting the invariance of the molecular Hamiltonian by a unitary transformation of the orbitals it is possible to significantly shorter the depth of the variational circuit in the Variational Quantum Eigensolver (VQE) algorithm by…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum…
Quantum simulators offer the potential to utilize the quantum nature of a physical system to study another physical system. In contrast to conventional simulation, which experiences an exponential increase in computational complexity,…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
Variational quantum eigensolver(VQE) typically minimizes energy with hybrid quantum-classical optimization, which aims to find the ground state. Here, we propose a VQE by minimizing energy variance, which is called as variance-VQE(VVQE).…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
Current universal quantum computers have a limited number of noisy qubits. Because of this, it is difficult to use them to solve large-scale complex optimization problems. In this paper we tackle this issue by proposing a quantum…
Quantum chemistry is one of the most promising applications for which quantum computing is expected to have significant impact. Despite considerable research in the field of electronic structure, calculating the vibrational properties of…
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy…
The discrete variable representation (DVR) basis is nearly optimal for numerically representing wave functions in nuclear physics: Suitable problems enjoy exponential convergence, yet the Hamiltonian remains sparse. We show that one can…
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…
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
One of the most promising applications of noisy intermediate-scale quantum computers is the simulation of molecular Hamiltonians using the variational quantum eigensolver. We show that encoding symmetries of the simulated Hamiltonian in the…