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

Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for…

Quantum dynamics of coherent states is studied within quantum field theory using two complementary methods: by organizing the evolution as a Taylor series in elapsed time and by perturbative expansion in coupling within the…

Constrained molecular dynamics(CoMD) model, previously introduced for nuclear dynamics, has been extended to the atomic structure and collision calculations. Quantum effects corresponding to the Pauli and Heisenberg principle are enforced…

The overarching goal of this work is to develop an accurate, robust, and stable methodology for finite deformation modeling using strong-form peridynamics (PD) and the correspondence modeling framework. We adopt recently developed methods…

We investigate the geometrical mapping of algebraic models. As particular examples we consider the Semimicriscopic Algebraic Cluster Model (SACM) and the Phenomenological Algebraic Cluster Model (PACM), which also contains the vibron model,…

Quantum mechanics describes the unitary time evolution of closed systems. In practice, every quantum system interacts with the environment leading to an irreversible loss of coherence. The Spin-Boson model (SBM) is central to the…

This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…

Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…

Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…

This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrating Kramers' theory with Bell's equation,…

Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…

When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…

In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…

Many-body correlations characterizing the Constrained Molecular Dynamics (CoMD)are analyzed in the case of finite and zero range effective microscopic interactions. The study begins by analyzing the case of infinite nuclear matter at zero…

We utilize a discrete (sequential) measurement protocol to investigate quantum process tomography of a single two-level quantum system, with an unknown initial state, undergoing Rabi oscillations. The ignorance of the dynamical parameters…

We present a non-Markovian quantum jump approach for simulating coherent energy transfer dynamics in molecular systems in the presence of laser fields. By combining a coherent modified Redfield theory (CMRT) and a non-Markovian quantum jump…

The constraint coordinate-momentum \textit{phase space} (CPS) has recently been developed to study nonadiabatic dynamics in gas-phase and condensed-phase molecular systems. Although the CPS formulation is exact for describing the discrete…

We show that idealized Dicke superradiant decay from a fully inverted state can at all times be described by a positive statistical mixture of coherent spin states (CSS). Since CSS are separable, this implies that no entanglement is…

Long qubit coherence and efficient atom-photon coupling are essential for advanced applications in quantum communication. One technique to maintain coherence is dynamical decoupling, where a periodic sequence of refocusing pulses is…

We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…