相关论文: Ab Initio Molecular Dynamics on Quantum Computers
Variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) computers. It is promising for quantum chemical calculations (QCC) because it can calculate the ground-state…
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
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…
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…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and…
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…
Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm. This hybrid quantum-classical algorithm aims at finding ground state solutions of molecular systems based on…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
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…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Ground state energy estimation in physical, chemical, and materials sciences is one of the most promising applications of quantum computing. In this work, we introduce a new hybrid approach that finds the eigenenergies by collecting…
Ab initio molecular dynamics (AIMD) simulations employing density functional theory (DFT) and plane waves are routinely carried out using density functionals at the level of Generalized Gradient Approximation (GGA). AIMD simulations…