Related papers: Why do mixed quantum-classical methods describe sh…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…
Are multi-layer parameterized quantum circuits (MPQCs) more expressive than classical neural networks (NNs)? How, why, and in what aspects? In this work, we survey and develop intuitive insights into the expressive power of MPQCs in…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
Nonadiabatic geometric quantum computation (NGQC) has been developed to realize fast and robust geometric gate. However, the conventional NGQC is that all of the gates are performed with exactly the sameamount of time, whether the geometric…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
We study the influence of geometry of quantum systems underlying space of states on its quantum many-body dynamics. We observe an interplay between dynamical and topological ingredients of quantum non-equilibrium dynamics revealed by the…
Geometric phases have stimulated researchers for its potential applications in many areas of science. One of them is fault-tolerant quantum computation. A preliminary requisite of quantum computation is the implementation of controlled…
Based on the adiabatic geometric phase concerning with density matrix[1] , we extend it to the sub-geometric phase in the non-adiabatic case. It is found that whatever the real part or imaginary part of the sub-geometric phase can play an…
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…
In a nonlinear three-wave mixing process, the interacting waves can accumulate an adiabatic geometric phase (AGP) if the nonlinear coefficient of the crystal is modulated in a proper manner along the nonlinear crystal. This concept was…
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum…
We investigate nonlinear optical analogues of quantum phase transitions within a squeezing-enhanced generalized Lipkin-Meshkov-Glick (LMG) model, focusing on excited-state quantum phase transitions in optical fibers with tetragonal…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
Quantum algorithms for simulating large and complex molecular systems are still in their infancy, and surpassing state-of-the-art classical techniques remains an ever-receding goal post. A promising avenue of inquiry in the meanwhile is to…
We theoretically investigate internal conversion processes of a photoexcited molecule in a condensed phase. The molecular system is described by two-dimensional adiabatic ground and excited potential energy surfaces (PESs) that are coupled…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian…