相关论文: Extending SLUSCHI for Automated Diffusion Calculat…
The interplay between stochastic chemical reactions and diffusion can generate rich spatiotemporal patterns. While the timescale for individual reaction or diffusion events may be very fast, the timescales for organization can be much…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
The possibility of different interpretations of the stochastic term (or calculi) in the overdamped Langevin equation for the motion of a particle in an inhomogeneous medium is often referred to as the "Ito--Stratonovich dilemma," although…
This paper aims first to perform robust continuous analysis of a mixed nonlinear formulation for stress-assisted diffusion of a solute that interacts with an elastic material, and second to propose and analyse a virtual element formulation…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
By utilizing diffusion maps embedding and transition matrix analysis we investigate sparse temperature measurement time-series data from Rayleigh--B\'enard convection experiments in a cylindrical container of aspect ratio $\Gamma=D/L=0.5$…
The Self-Consistent Harmonic Approximation (SCHA) describes atoms in solids, including quantum fluctuations and anharmonic effects, in a non-perturbative way. It computes ionic free energy variationally, constraining the atomic…
An enthalpy-based uniform lattice Boltzmann flux solver (EULBFS) is proposed in this paper for simulating liquid solidification, incorporating the effects of volume expansion and shrinkage caused by density differences between liquid and…
We introduce a flexible method to simultaneously infer both the drift and volatility functions of a discretely observed scalar diffusion. We introduce spline bases to represent these functions and develop a Markov chain Monte Carlo…
It is widely believed that the breakdown of the Stokes-Einstein (SE) relation between the translational diffusivity and the shear viscosity in supercooled liquids is due to the development of dynamic heterogeneity i.e. the presence of both…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
Hypothesis: Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Text-to-image generation has witnessed significant progress with the advent of diffusion models. Despite the ability to generate photorealistic images, current text-to-image diffusion models still often struggle to accurately interpret and…
A deterministic-stochastic coupling scheme is developed for simulating rarefied gas flows, where the key process is the alternative solving of the macroscopic synthetic equations [Su et al., J. Comput. Phys., 407 (2020) 109245] and the…
The application of Stochastic Differential Equations (SDEs) to the analysis of temporal data has attracted increasing attention, due to their ability to describe complex dynamics with physically interpretable equations. In this paper, we…
A discretisation scheme for heterogeneous anisotropic diffusion problems on general meshes is developed and studied. The unknowns of this scheme are the values at the centre of the control volumes and at some internal interfaces which may…
Diffusion models have demonstrated exceptional performances in various fields of generative modeling, but suffer from slow sampling speed due to their iterative nature. While this issue is being addressed in continuous domains, discrete…
The 1D Ising model is the simplest Hamiltonian-based model in statistical mechanics. The sim- plest interacting particle process is the Symmetric Exclusion Process (SEP), a 1D lattice gas of particles that hop symmetrically and cannot…