相关论文: Calculating energy derivatives for quantum chemist…
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…
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…
Four decades after Richard Feynman's famous remark, we have reached a stage at which nature can be simulated quantum mechanically. Quantum simulation is among the most promising applications of quantum computing. However, like many quantum…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
Quantum chemistry provides key applications for near-term quantum computing, but these are greatly complicated by the presence of noise. In this work we present an efficient ansatz for the computation of two-electron atoms and molecules…
Existing quantum algorithms for quantum chemistry work well near the equilibrium geometry of molecules, but the results can become unstable when the chemical bonds are broken at large atomic distances. For any adiabatic approach, this…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
We address the task of estimating the ground-state energy of Hamiltonians coming from chemistry. We study numerically the behavior of a digital-analog variational quantum eigensolver for the H2, LiH and BeH2 molecules, and we observe that…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the dimension of the problem space grows exponentially, finding the eigenvalues of certain…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…