Related papers: State-Averaged Quantum Algorithms for Multiconfigu…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
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…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
The variational quantum eigensolver is one of the most promising algorithms for near-term quantum computers. It has the potential to solve quantum chemistry problems involving strongly correlated electrons, which are otherwise difficult to…
The Variational Quantum Eigensolver (VQE) is a promising algorithm for quantum computing applications in chemistry and materials science, particularly in addressing the limitations of classical methods for complex systems. This study…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the required circuit depth -- the number of applied…
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…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
A central component of variational quantum algorithms (VQA) is the state-preparation circuit, also known as ansatz or variational form. This circuit is most commonly designed to respect the symmetries of the problem Hamiltonian and, in this…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Recent advancements in quantum information and quantum technology has stimulated a good deal of interest in the development of quantum algorithms for energetics and properties of many-fermionic systems. While the variational quantum…
Many quantum algorithms rely on a quality initial state for optimal performance. Preparing an initial state for specific applications can considerably reduce the cost of probabilistic algorithms such as the well studied quantum phase…
The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the…
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…
We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction…
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
We present an exact ansatz for the eigenstate problem of mixed fermion-boson systems that can be implemented on quantum devices. Based on a generalization of the electronic contracted Schr\"odinger equation (CSE), our approach guides a…