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Current noisy intermediate-scale quantum (NISQ) devices remain limited in their ability to perform accurate quantum chemistry simulations due to restricted numbers of high-fidelity qubits and short coherence times. To overcome these…
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…
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 eigensolver (VQE) emerged as a first practical algorithm for near-term quantum computers. Its success largely relies on the chosen variational ansatz, corresponding to a quantum circuit that prepares an approximate…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
The adaptive derivative-assembled problem-tailored variational quantum eigensolver (ADAPT-VQE) provides a promising approach for simulating highly correlated quantum systems on quantum devices, as it strikes a balance between hardware…
The Variational Quantum Eigensolver (VQE) is a promising algorithm for Noisy Intermediate Scale Quantum (NISQ) computation. Verification and validation of NISQ algorithms' performance on NISQ devices is an important task. We consider the…
We introduce a novel hybrid quantum-classical algorithm for the near-term computation of expectation values in quantum systems at finite temperatures. This is based on two stages: on the first one, a mixed state approximating a fiducial…
The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally infeasible for classical methods. In quantum chemistry, the…
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…
This study introduces a novel framework that brings together two main Quantum Programming methodologies, gate-based Quantum Computing and Quantum Annealing, by applying the Model-Driven Engineering principles. This aims to enhance the…
An elaborate least-squares variational technique is proposed for obtaining improved continuum wavefunctions of Auger electrons emitted from arbitrary systems the electronic structures of which are determined via one of the computer codes…
Anharmonic potential quantum system play crucial role in physics as they provide a more realistic description of oscillatory phenomena, which often deviate from the idealized harmonic model. However, simulating such system on classical…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
Variational quantum eigensolvers (VQEs) are successful algorithms for studying physical systems on quantum computers. Recently, they were extended to the measurement-based model of quantum computing, bringing resource graph states and their…
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
Quantum Phase Estimation (QPE), the quantum algorithm for estimating eigenvalues of a given Hermitian matrix and preparing its eigenvectors, is considered the most promising approach to finding the ground states and their energies of…