相关论文: Computational analysis of chemical reactions using…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
This work explores the application of the concurrent variational quantum eigensolver (cVQE) for computing excited states of the Schwinger model. By designing suitable ansatz circuits utilizing universal SO(4) or SO(8) qubit gates, we…
Variational-Quantum-Eigensolver(VQE) method on a quantum computer is a well-known hybrid algorithm to solve the eigenstates and eigenvalues that uses both quantum and classical computers. This method has the potential to solve quantum…
We propose a scheme to restore spatial symmetry of Hamiltonian in the variational-quantum-eigensolver (VQE) algorithm for which the quantum circuit structures used usually break the Hamiltonian symmetry. The symmetry-adapted VQE scheme…
Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, quantum resource is too scarce to support these…
Variational quantum eigensolver (VQE) is regarded as a promising candidate of hybrid quantum-classical algorithm for the near-term quantum computers. Meanwhile, VQE is confronted with a challenge that statistical error associated with the…
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…
Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has…
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…
Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on resolving this outstanding problem. Here we propose…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
We adapt the robust phase estimation algorithm to the evaluation of energy differences between two eigenstates using a quantum computer. This approach does not require controlled unitaries between auxiliary and system registers or even a…
In the noisy-intermediate-scale-quantum era, Variational Quantum Eigensolver (VQE) is a promising method to study ground state properties in quantum chemistry, materials science, and condensed physics. However, general quantum eigensolvers…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
In this work, we present the integration of Qiskit Nature's quantum chemistry solvers into the Atomic Simulation Environment (ASE), enabling hybrid quantum-classical workflows for force-driven atomistic simulations. This coupling allows the…
Reducing circuit depth is essential for implementing quantum simulations of electronic structure on near-term quantum devices. In this work, we propose a variational quantum eigensolver (VQE) based perturbation theory algorithm to…
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…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
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…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…