相关论文: Activated sampling in complex materials at finite …

Pump-probe microscopy is an emerging nonlinear imaging technique based on high repetition rate lasers and fast intensity modulation. Here we present new methods for pump-probe microscopy that keep the beam intensity constant and instead…

Continual learning (CL) has attracted increasing attention in the recent past. It aims to mimic the human ability to learn new concepts without catastrophic forgetting. While existing CL methods accomplish this to some extent, they are…

Modeling inviscid compressible flows with shocks and vortex dominated dynamics remains challenging for particle grid methods due to moving discontinuities, cell crossing noise, and quadrature degradation under strong deformation. Building…

Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…

Solid-state nanofoaming experiments are conducted on two PMMA grades of markedly different molecular weight using CO$_2$ as the blowing agent. The sensitivity of porosity to foaming time and foaming temperature is measured. Also, the…

Elastic energy absorption measurements versus temperature on semiconducting, semi-insulating (SI) and Fe-doped InP are reported. A thermally activated relaxation process is found only in the SI state, which is identified with the hopping of…

The development of efficient sampling algorithms catering to non-Euclidean geometries has been a challenging endeavor, as discretization techniques which succeed in the Euclidean setting do not readily carry over to more general settings.…

In this work, we study the dynamics of complex systems with time-dependent transition rates, focusing on $p$-adic analysis in modeling such systems. Starting from the master equation that governs the stochastic dynamics of a system with a…

Hydrogen can penetrate reversibly a number of metals, occupy the interstitial sites and cause large expansion of the crystal lattice. The question discussed here is whether the kinetics of the structural response matches hydrogen…

We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…

Simulating physical problems involving multi-time scale coupling is challenging due to the need of solving these multi-time scale processes simultaneously. In response to this challenge, this paper proposed an explicit multi-time step…

In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…

Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…

We study an extreme active matter system, which is essentially a dense assembly of athermal, soft and infinitely persistent active particles. Using extensive numerical simulations we obtain jammed configurations of this system in two…

In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics.…

Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…

Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…

Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective…

We describe an experimental apparatus for making detailed morphological observations of the growth of isolated plate-like ice crystals from water vapor. Each crystal develops a plate-on-pedestal (POP) geometry, in which a large, thin,…