相关论文: Complex step-size dependences in tracking a simple…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
Theoretical approaches to nonequilibrium many-body dynamics generally rest upon an adiabatic assumption, whereby the true dynamics is represented as a sequence of equilibrium states. Going beyond this simple approximation is a notoriously…
The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…
The quantum adiabatic theorem is fundamental to time dependent quantum systems, but being able to characterize quantitatively an adiabatic evolution in many-body systems can be a challenge. This work demonstrates that the use of appropriate…
The simulation of adiabatic evolution has deep connections with Adiabatic Quantum Computation, the Quantum Approximate Optimization Algorithm and adiabatic state preparation. Here we address the error analysis problem in quantum simulation…
Type 2 diabetes progresses slowly and may be reversed through lifestyle changes, but quantifying the long-term impact of regular physical activity remains challenging due to sparse longitudinal data. Mechanistic models offer a powerful tool…
Thermodynamics of quantum systems out-of-equilibrium is very important for the progress of quantum technologies, however, the effects of many body interactions and their interplay with temperature, different drives and dynamical regimes is…
We derive a new criterion for estimating characteristic dynamical timescales in N-body simulations. The criterion uses the second, third, and fourth derivatives of particle positions: acceleration, jerk, and snap. It can be used for…
We investigate why, in quantum many-body systems, the adiabatic fidelity and the overlap between the initial state and instantaneous ground states often yield nearly identical values. Our analysis suggests that this phenomenon results from…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Coupling a quantum many-body system to an external environment dramatically changes its dynamics and offers novel possibilities not found in closed systems. Of special interest are the properties of the steady state of such open quantum…
Molecular dynamics refers to the computer simulation of a material at the atomic level. An open problem in numerical analysis is to explain the apparent reliability of molecular dynamics simulations. The difficulty is that individual…
Effective interactions inherently encompass many-body effects that appear unified. Analyzing these in reverse, that is, separating them into contributions from pairs, triples, or larger groups, is typically intricate and seldom pursued.…
We describe a general simulation scheme for assessing the thermodynamic consequences of neglecting many-body effects in coarse-grained models of complex fluids. The method exploits the fact that the asymptote of a simple-to-measure…
For two-dimensional many-particle systems first-order, second-order, single step continuous, as well as two-step continuous (KTHNY-like) melting transitions have been found in previous studies. Recent computer simulations, using particle…
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…
Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Many biological phenomena such as locomotion, circadian cycles, and breathing are rhythmic in nature and can be modeled as rhythmic dynamical systems. Dynamical systems modeling often involves neglecting certain characteristics of a…
One approach to monitoring a dynamic system relies on decomposition of the system into weakly interacting subsystems. An earlier paper introduced a notion of weak interaction called separability, and showed that it leads to exact…