相关论文: Direct Mapping Hidden Excited State Interaction Pa…

Synchrony patterns describe network states in which nodes of a coupled dynamical system are grouped into clusters based on synchronization between nodes. Beyond simple synchrony, synchronized clusters may also exhibit active or inactive…

Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…

We propose a two-step protocol for inverting ultrafast spectroscopy experiments on a molecular aggregate to extract the time-evolution of the excited state density matrix. The first step is a deconvolution of the experimental signal to…

The interaction of a trapped ion with a laser beam in the strong excitation regime is analyzed. In this regime, a variety of non--classical states of motion can be prepared either by using laser pulses of well defined area, or by an…

A procedure to predict the occurrence of periodic clusters in a system of globally coupled maps displaying a constant mean field is presented. The method employs the analogy between a system of globally coupled maps and a single map driven…

A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…

We study the out-of-equilibrium dynamics of non-interacting atoms confined within a one-dimensional harmonic trap triggered by dragging an external long-range potential through the system. The symmetry-breaking nature of this moving…

In this paper, we study dynamical systems in which a large number $N$ of identical Landau-Stuart oscillators are globally coupled via a mean-field. Previously, it has been observed that this type of system can exhibit a variety of different…

This paper studies how to find compact state embeddings from high-dimensional Markov state trajectories, where the transition kernel has a small intrinsic rank. In the spirit of diffusion map, we propose an efficient method for learning a…

We present an exact solution of an experimentally realizable and strongly interacting one-dimensional spin system which is a limiting case of a quantum Ising model with long range interaction in a transverse and longitudinal field.…

A partial monolayer of ~ 20000 uniform spherical steel beads, vibrated vertically on a flat plate, shows remarkable ordering transitions and cooperative behavior just below 1g maximum acceleration. We study the stability of a quiescent…

We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…

Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…

A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on…

We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized…

We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated…

In this paper we consider the machine learning (ML) task of predicting tipping point transitions and long-term post-tipping-point behavior associated with the time evolution of an unknown (or partially unknown), non-stationary, potentially…

Systems with many stable configurations abound in nature, both in living and inanimate matter. Their inherent nonlinearity and sensitivity to small perturbations make them challenging to study, particularly in the presence of external…

We characterize both analytically and numerically short-range forces between spatially diffuse interfaces in multi-phase-field models of polycrystalline materials. During late-stage solidification, crystal-melt interfaces may attract or…

We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…