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We present error mitigation (EM) techniques for noisy intermediate-scale quantum computers (QC) based on density matrix purification and perturbative corrections to the target energy. We incorporate this scheme into the variational quantum…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
The transition-matrix ($T$-matrix) approach provides a general formalism to study scattering problems in various areas of physics, including acoustics (scalar fields) and electromagnetics (vector fields), and is related to the theory of the…
We introduce the Cyclic Variational Quantum Eigensolver (CVQE), a hardware-efficient framework for accurate ground-state quantum simulation on noisy intermediate-scale quantum (NISQ) devices. CVQE departs from conventional VQE by…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
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,…
Electromagnetic scattering on a sphere is one of the most fundamental problems, which has a closed form analytical solution in the form of Mie series. Being initially formulated for a plane incident wave, the formalism can be extended to…
The quantum-classical hybrid Variational Quantum Eigensolver (VQE) algorithm is recognized to be the most suitable approach to obtain ground state energies of quantum many-body systems in the noisy intermediate scale quantum era. In this…
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…
Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
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…
We propose a hybrid variational quantum algorithm that has variational parameters used by both the quantum circuit and the subsequent classical optimization. Similar to the Variational Quantum Eigensolver (VQE), this algorithm applies a…
Quantum processing units boost entanglement at the level of hardware and enable physical simulations of highly correlated electron states in molecules and intermolecular chemical bonds. The variational quantum eigensolver provides a…
We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. In…
We present a shadow-tomography-enhanced Non-Orthogonal Quantum Eigensolver (NOQE) for more efficient and accurate electronic structure calculations on near-term quantum devices. By integrating shadow tomography into the NOQE, the…
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…
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…
Mapping out phase diagrams of quantum systems using classical simulations can be challenging or intractable due to the computational resources required to simulate even small quantum systems far away from the thermodynamic limit. We…
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…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…