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Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy…
In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…
The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work we report the…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Quantum computing technology has the potential to revolutionize the simulation of materials and molecules in the near future. A primary challenge in achieving near-term quantum advantage is effectively mitigating the noise effects inherent…
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…
The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
We describe the contextual subspace variational quantum eigensolver (CS-VQE), a hybrid quantum-classical algorithm for approximating the ground state energy of a Hamiltonian. The approximation to the ground state energy is obtained as 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…
The rapid progress in quantum computing has opened up new possibilities for tackling complex scientific problems. Variational quantum eigensolver (VQE) holds the potential to solve quantum chemistry problems and achieve quantum advantages.…
Variational Quantum algorithms, especially Quantum Approximate Optimization and Variational Quantum Eigensolver (VQE) have established their potential to provide computational advantage in the realm of combinatorial optimization. However,…
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (NISQ) devices. A particular application is to obtain ground…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for current and near-term quantum devices. Despite its initial success, there is a lack of understanding involving several of its key aspects. There…
Quantum computing offers a scalable approach to solving the nuclear shell model, a highly complex and exponentially scaled many-body problem. This work presents a numerical simulation of the subspace search variational quantum eigensolver…
Variational Quantum Eigensolver (VQE) faces significant challenges due to hardware noise and the presence of barren plateaus and local traps in the optimization landscape. To mitigate the detrimental effects of these issues, we introduce a…
Recently, an adaptive variational algorithm termed Adaptive Derivative-Assembled Pseudo-Trotter ansatz Variational Quantum Eigensolver (ADAPT-VQE) has been proposed by Grimsley et al. (Nat. Commun. 10, 3007) while the number of measurements…
The Adaptive Variational Quantum Eigensolver (ADAPT-VQE) is a promising approach for quantum algorithms in the Noisy Intermediate-Scale Quantum (NISQ) era, offering advantages over traditional VQE methods by reducing circuit depth and…
The Variational Quantum Eigensolver (VQE) is a promising candidate for quantum applications on near-term Noisy Intermediate-Scale Quantum (NISQ) computers. Despite a lot of empirical studies and recent progress in theoretical understanding…