相关论文: Convective Replica-Exchange in Ergodic Regimes

We investigate theoretically the stochastic dynamics of Resonance Electronic Energy Transfer (RET), in a bi-dimensional overexcited ensemble of donor and acceptor molecules. We find that, after initial optical excitation of all the donors,…

We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…

We introduce a new update scheme to systematically improve the efficiency of parallel tempering simulations. We show that by adapting the number of sweeps between replica exchanges to the canonical autocorrelation time, the average…

Convective available potential energy (CAPE), a metric associated with severe weather, is expected to increase with warming. Under the most widely-accepted theory, developed for strongly convective regimes, mean CAPE should rise following…

This letter highlights the entropy exchange phenomenon in a coupled binary inter-correlating system following Haldane's non-linear statistical correlation. A unique coupling between a classical and a quantum-like system at the marginal…

We discuss multi-dimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential energy function $E_0$ by adding any physical quantity $V$ of interest as a new…

An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…

We considered a higher-dimensional extension for the replica-exchange Wang-Landau algorithm to perform a random walk in the energy and magnetization space of the two-dimensional Ising model. This hybrid scheme combines the advantages of…

The rate of reconnection characterizes how quickly flux and mass can move into and out of the reconnection region. In the Terrestrial Reconnection EXperiment (TREX), the rate at which antiparallel asymmetric reconnection occurs is modulated…

Kinetic Rate Equation (kRE) modeling is widely used to simulate defect and impurity evolution in solids over experimentally relevant time and length scales. However, conventional kRE formulations include only random-position sink strengths,…

We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…

The previous investigation on Rayleigh-B\'enard convection of a dilute classical gas [T. Kita: J. Phys. Soc. Jpn. {\bf 75} (2006) 124005] is extended to calculate entropy change of the convective transition with the rigid boundaries. We…

We combine replica exchange (parallel tempering) with normalizing flows, a class of deep generative models. These two sampling strategies complement each other, resulting in an efficient strategy for sampling molecular systems characterized…

This work addresses the ecological-adaptive cruise control problem for connected electric vehicles by a computationally efficient robust control strategy. The problem is formulated in the space-domain with a realistic description of the…

A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…

Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…

Rayleigh--B\'enard (RB) convection, the flow in a fluid layer heated from below and cooled from above, is used to analyze the transition to the geostrophic regime of thermal convection. In the geostrophic regime, which is of direct…

With the traditional equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space in complex systems, which are separated into some metastable conformational regions by high free energy…

In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…

This paper examines the energetics of a convective flow subject to an oscillation with a period $t_{\rm osc}$ much smaller than the convective timescale $t_{\rm conv}$, allowing for compressibility and uniform rotation. We show that the…