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Variational quantum algorithms (VQAs) represent a promising approach to utilizing current quantum computing infrastructures. VQAs are based on a parameterized quantum circuit optimized in a closed loop via a classical algorithm. This hybrid…
The Variational Quantum Eigensolver (VQE), as a hybrid quantum-classical algorithm, is an important tool for effective quantum computing in the current noisy intermediate-scale quantum (NISQ) era. However, the traditional hardware-efficient…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
We propose a quantum-classical hybrid algorithm to simulate the non-equilibrium steady state of an open quantum many-body system, named the dissipative-system Variational Quantum Eigensolver (dVQE). To employ the variational optimization…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
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…
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…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
Variational quantum eigensolver~(VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its applications to many problems may involve a group of Hamiltonians, e.g., Hamiltonian of a…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for preparing ground states in the current era of noisy devices. The classical component of the algorithm requires a large number of measurements on…
The variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices. However, its practical application to quantum…
Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the…
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).…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…