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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…
Although quantum computation (QC) is regarded as a promising numerical method for computational quantum chemistry, current applications of quantum-chemistry calculations on quantum computers are limited to small molecules. This limitation…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
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…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
For noisy intermediate-scale quantum (NISQ) devices only a moderate number of qubits with a limited coherence is available thus enabling only shallow circuits and a few time evolution steps in the currently performed quantum computations.…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The…
Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost, especially for large molecules. The potential energy surface…
The accelerated progress in manufacturing noisy intermediate-scale quantum (NISQ) computing hardware has opened the possibility of exploring its application in transforming approaches to solving computationally challenging problems. The…
Quantum algorithms on the noisy intermediate-scale quantum (NISQ) devices are expected to simulate quantum systems that are classically intractable to demonstrate quantum advantages. However, the non-negligible gate error on the NISQ…
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
Bosonic quantum devices, which utilize harmonic oscillator modes to encode information, are emerging as a promising alternative to conventional qubit-based quantum devices, especially for the simulation of vibrational dynamics and…
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventional encoding and ansatses of variational quantum…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…