相关论文: Structural Feature in Dynamical Processes Accelera…

Understanding the dynamic properties of the uniform electron gas (UEG) is important for numerous applications ranging from semiconductor physics to exotic warm dense matter. In this work, we apply the maximum entropy method (MEM), as…

Efficient analysis and simulation of multiscale stochastic systems of chemical kinetics is an ongoing area for research, and is the source of many theoretical and computational challenges. In this paper, we present a significant improvement…

Rare transition events in meta-stable systems under noisy fluctuations are crucial for many non-equilibrium physical and chemical processes. In these processes, the primary contributions to reactive flux are predominantly near the…

Structures and minimum molecular electrostatic potential (MEP) distributions in anacardic acid and some of its derivatives have been studied by full geometry optimization at the M06-2X/6-31G(d,p), WB97XD/6-31G(d,p) and B3LYP/6-31G(d,p)…

Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum…

We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…

We study minimum-energy pathways (MEPs) between the branches of metastable helical structures in chiral nematic liquid crystals (CNLCs)subjected to the electric field applied across the cell. By performing stability analysis we have found…

The asymmetric simple exclusion process (ASEP) is a paradigmatic nonequilibrium many-body system that describes the asymmetric random walk of particles with exclusion interactions in a lattice. Although the ASEP is recognized as an exactly…

In classical thermodynamics, the Mpemba effect refers to the counterintuitive observation that hot water can freeze faster than cold water, manifesting as an anomalous crossing of dynamical trajectories. While analogues of this phenomenon…

We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…

Near equilibrium, thermodynamic intuition suggests that fast, irreversible processes will dissipate more energy and entropy than slow, quasistatic processes connecting the same initial and final states. Here, we test the hypothesis that…

We use an adiabatic approximation in terms of instantaneous resonances to study the steady-state and time-dependent transport properties of interacting electrons in biased resonant tunneling heterostructures. This approach leads, in a…

We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…

Transitions between different conformational states are ubiquitous in proteins, being involved in signaling, catalysis and other fundamental activities in cells. However, modeling those processes is extremely difficult, due to the need of…

This work addresses the optimal control of multibody systems being actuated with control forces in order to find a dynamically feasible minimum-energy trajectory of the system. The optimal control problem and its constraints are integrated…

In comparison to numerous enhanced sampling methods for equilbrium thermodynamics, accelerating simulations for kinetics and nonequilibrium statistics are relatively rare and less effective. Here we derive a time-reversal path sampling…

Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…

We theoretically study transport properties in one-dimensional interacting quasiperiodic systems at infinite temperature. We compare and contrast the dynamical transport properties across the many-body localization (MBL) transition in…

The definition of metastable states is an ubiquitous task in the design and analysis of molecular simulations, and is a crucial input in a variety of acceleration methods for the sampling of long configurational trajectories. Although…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…