相关论文: Quasi-classical approaches to vibronic spectra rev…

Measuring the vibronic spectrum probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive information about the system in question. For complex many-body…

Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are…

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…

We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…

We formulate a general method for the study of semiclassical-like dynamics in stable regions of a mixed phase-space, in order to theoretically study the dynamics of quantum accelerator modes. In the simplest case, this involves determining…

We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…

Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…

We study the phase structure of bifundamental quantum chromodynamics (QCD(BF)), which is the $4$-dimensional $SU(N) \times SU(N)$ gauge theory coupled with the bifundamental fermion. Firstly, we refine constraints on its phase diagram from…

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…

Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first…

We employ quantum circuit learning to simulate quantum field theories (QFTs). Typically, when simulating QFTs with quantum computers, we encounter significant challenges due to the technical limitations of quantum devices when implementing…

Matsubara dynamics has recently emerged as the most general form of a quantum-Boltzmann-conserving classical dynamics theory for the calculation of single-time correlation functions. Here, we present a generalization of Matsubara dynamics…

The dynamics of a quantum system following a sudden, highly non-adiabatic change of its control parameter (quantum quench) is studied with quasiclassical techniques. Recent works have shown, using exact quantum mechanical approach, that…

We treat a system (a molecule or a solid) in which electrons are coupled linearly to any number and type of harmonic oscillators and which is further subject to external forces of arbitrary symmetry. With the treatment restricted to the…

Quasi-periodic solutions with multiple base frequencies exhibit the feature of $2\pi$-periodicity with respect to each of the hyper-time variables. However, it remains a challenge work, due to the lack of effective solution methods, to…

Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…

A user friendly scheme based on the quantum kinetic equation is developed for studying thermal transport phenomena in the presence of interactions and disorder. We demonstrate that this scheme is suitable for both a systematic perturbative…

Quasi-periodic trajectories with two or more incommensurate frequencies are ubiquitous in nonlinear dynamics, yet the classical Fourier-based time-spectral method is tied to strictly periodic responses. We introduce a torus time-spectral…

We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…