相关论文: Structural Feature in Dynamical Processes Accelera…
In this paper, a new combination of a dynamic transformation method and a trajectory-based integration technique is proposed for the model independent computation of unstable equilibrium points (UEPs). The transformation method converts a…
We study the steady state of driven elastic strings in disordered media below the depinning threshold. In the low-temperature limit, for a fixed sample, the steady state is dominated by a single configuration, which we determine exactly…
Scientific Machine Learning is transforming traditional engineering industries by enhancing the efficiency of existing technologies and accelerating innovation, particularly in modeling chemical reactions. Despite recent advancements, the…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
Randomly crosslinked macromolecules undergo a liquid-to-amorphous solid phase transition at a critical crosslink concentration. This transition has two main signatures: the random localization of a fraction of the monomers and the emergence…
Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionally plotted in terms of the relative energy to the initial…
Simulating chemical reactions is a central challenge in computational chemistry, characterized by an uneven difficulty profile: while equilibrium reactant and product geometries are often classically tractable, intermediate transition…
The probability distribution describing the state of a Stochastic Reaction Network evolves according to the Chemical Master Equation (CME). It is common to estimated its solution using Monte Carlo methods such as the Stochastic Simulation…
The minimum free-energy path (MFEP) is the most probable route of the nucleation process on the multidimensional free-energy surface. In this study, the phase-field equation is used as a mathematical tool to deduce the minimum free-energy…
The key concept of mobility edge, which marks the critical transition between extended and localized states in energy domain, has attracted significant interest in the cutting-edge frontiers of modern physics due to its profound…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to…
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical reactions, or protein folding. In all these phenomena, the…
High-temperature reactions widely exist in nature. However, they are difficult to be characterized either experimentally or computationally. The routinely used minimum energy path (MEP) model in computational modeling of chemical reactions…
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
We investigate entropy production in finitely slow transitions between nonequilibrium steady states in Markov jump processes using the improved adiabatic approximation method proposed by Takahashi, Fujii, Hino and Hayakawa [1]. This method…
By suitable reformulations, we review the mathematical frameworks of six different approaches to the description of non-equilibrium dynamics with the purpose to set up a unified formulation of the Maximum Entropy Production (MEP) principle…