相关论文: Coherent State Mapping Ring-Polymer Molecular Dyna…

Counter-diabatic (CD) driving provides a powerful route to fast and robust state preparation by suppressing diabatic excitations during finite-time evolution. Yet, deriving analytical CD protocols for complex systems remains challenging,…

A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…

The complex geometry underlying the Schr\"odinger dynamics of coherent states for non-Hermitian Hamiltonians is investigated. In particular two seemingly contradictory approaches are compared: (i) a complex WKB formalism, for which the…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the quantum Boltzmann distribution. Performing a contour integral…

This paper aims to devise the shape of the external electromagnetic field that drives the spin dynamics of radical pairs to a quantum coherent state through maximization of the triplet-born singlet yield in biochemical reactions. The model…

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…

We present a new approach based on real time domain Feynman path integrals (RTPI) for electronic structure calculations and quantum dynamics, which includes correlations between particles exactly but within the numerical accuracy. We…

We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…

The Hamiltonian for a small number, N <= 11, of bosons in a rapidly rotating harmonic trap, interacting via a short range (contact potential) or a long range (Coulomb) interaction, is studied via an exact diagonalization in the lowest…

We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorously projected onto selected rotational…

Characterization of the primary events involved in the $cis-trans$ photoisomerization of the rhodopsin retinal chromophore was approximated by a minimum one-dimensional quantum-classical model. The developed mathematical model is identical…

Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…

Computer simulations of many-body quantum dynamics of indistinguishable particles is a challenging task for computational physics. In this paper we demonstrate that the method of coupled coherent states (CCS) developed previously for…

A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…

We propose a robust universal approach to identify multiple dynamical states, including stationary and travelling chimera states based on an adaptive coherence measure. Our approach allows automatic disambiguation of synchronized clusters,…

Coherent states are introduced and their properties are discussed for all simple quantum compact groups. The multiplicative form of the canonical element for the quantum double is used to introduce the holomorphic coordinates on a general…

By the analytical coupled cluster method (CCM), we study both the ground state and lowest-lying excited-state properties of the alternating bond diamond chain. The numerical exact diagonalization (ED) method is also applied to the chain to…

An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…

Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anharmonicity and recrossing. Here we highlight that despite its…