Related papers: Efficient Quantum Simulation of Non-Adiabatic Mole…
Physical systems commonly exhibit spatially varying complexity, presenting a significant challenge for neural PDE solvers. While Graph Neural Networks can handle the irregular meshes required for complex geometries and boundary conditions,…
The Landau--Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation.…
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its…
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear delocalization, and tunneling. Herein, we…
Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling [Skilling J. (2004) In AIP Conference Proceedings, vol. 735, p. 395.; Skilling…
Conventional molecular dynamics (MD) simulation approaches, such as $\textit{ab initio}$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physical accuracy and computational efficiency. This work presents…
Direct numerical simulations (DNS) are an indispensable tool for understanding the fundamental physics of turbulent flows. Because of their steep increase in computational cost with Reynolds number ($R_{\lambda}$), well-resolved DNS are…
Since precisely controlling dissipation in realistic environments is challenging, digital simulation of the Lindblad master equation (LME) is of great significance for understanding nonequilibrium dynamics in open quantum systems. However,…
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models have been developed to understand cavity-modified…
In this article, we propose a Frozen Gaussian Sampling (FGS) algorithm for simulating nonadiabatic quantum dynamics at metal surfaces with a continuous spectrum. This method consists of a Monte-Carlo algorithm for sampling the initial wave…
Adiabatic quantum computing (AQC) is a promising approach for discrete and often NP-hard optimization problems. Current AQCs allow to implement problems of research interest, which has sparked the development of quantum representations for…
Nonadiabatic holonomic quantum computation (NHQC) provides a method to implement error resilient gates and that has attracted considerable attention recently. Since it was proposed, three-level {\Lambda} systems have become the typical…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
Quantum-classical hybrid algorithms offer a promising strategy for tackling computationally challenging problems, such as the maximum independent set (MIS) problem that plays a crucial role in areas like network design and data analysis.…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…