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The variational quantum eigensolver (VQE) is a leading strategy that exploits noisy intermediate-scale quantum (NISQ) machines to tackle chemical problems outperforming classical approaches. To gain such computational advantages on…
We propose a cost-efficient measurement scheme of the variational quantum eigensolver (VQE) for atomistic simulations of electronic structures based on a tight-binding (TB) theory. Leveraging the lattice geometry of a material domain, the…
Classical simulation of molecular systems is limited by exponential scaling, a hurdle quantum algorithms like Variational Quantum Eigensolvers (VQEs) aim to overcome. Although ADAPT-VQE enhances VQEs by dynamically building ans\"atze, it…
Coupled cluster theory has had a momentous impact on the ab initio prediction of molecular properties, and remains a staple ingratiate in high-accuracy thermochemical model chemistries. However, these methods require inclusion of at least…
The most efficient known quantum circuits for preparing unitary coupled cluster states and applying Trotter steps of the arbitrary basis electronic structure Hamiltonian involve interleaved sequences of fermionic Gaussian circuits and Ising…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
The variational quantum eigensolver (VQE) is an attracting possible application of near-term quantum computers. Originally, the aim of the VQE is to find a ground state for a given specific Hamiltonian. It is achieved by minimizing the…
Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Implementing time-evolution operators in shallow quantum circuits is important for quantum simulations. The standard method of Trotterization requires a large number of gates to achieve practical accuracy. Variational Quantum Simulation…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical technique that leverages noisy intermediate scale quantum (NISQ) hardware to obtain the minimum eigenvalue of a model Hamiltonian. VQE has so far been used to simulate…
Variational quantum algorithms have been one of the most intensively studied applications for near-term quantum computing applications. The noisy intermediate-scale quantum (NISQ) regime, where small enough algorithms can be run…
In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily high rank, using only rank-one and rank-two parametrization…
Implementing variational quantum algorithms with noisy intermediate-scale quantum machines of up to a hundred qubits is nowadays considered as one of the most promising routes towards achieving a quantum practical advantage. In multiqubit…
A higher-order Suzuki-Trotter decomposition or Trotterization can be exploited to mitigate the Trotter error in digital quantum simulation. This work revisits the second-order symmetric Trotterization in terms of the Trotter error, where…
We propose a variational scheme to represent composite quantum systems using multiple parameterized functions of varying accuracies on both classical and quantum hardware. The approach follows the variational principle over the entire…
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
The Variational Quantum Eigensolver (VQE) algorithm is gaining interest for its potential use in near-term quantum devices. In the VQE algorithm, parameterized quantum circuits (PQCs) are employed to prepare quantum states, which are then…
Variational Quantum Eigensolver (VQE) is a hybrid algorithm for finding the minimum eigenvalue/vector of a given Hamiltonian by optimizing a parametrized quantum circuit (PQC) using a classical computer. Sequential optimization methods,…
The Variational Quantum Eigensolver (VQE) is one the most perspective algorithms for simulation of quantum many body physics that have recently attached a lot of attention and believed would be practical for implementation on the near term…