计算物理
Reconstruction of fine-scale information from sparse data is relevant to many practical fluid dynamic applications where the sensing is typically sparse. Fluid flows in an ideal sense are manifestations of nonlinear multiscale PDE dynamical…
In this work we explore the advantages of end-to-end learning of multilayer maps offered by feed forward neural-networks (FFNN) for learning and predicting dynamics from transient fluid flow data.While machine learning in general depends on…
We propose a multi-resolution strategy that is compatible with the lattice Green's function (LGF) technique for solving viscous, incompressible flows on unbounded domains. The LGF method exploits the regularity of a finite-volume scheme on…
We demonstrate an efficient algorithm for inverse problems in time-dependent quantum dynamics based on feedback loops between Hamiltonian parameters and the solutions of the Schr\"{o}dinger equation. Our approach formulates the inverse…
We introduce a machine-learning-based framework for constructing continuum non-Newtonian fluid dynamics model directly from a micro-scale description. Dumbbell polymer solutions are used as examples to demonstrate the essential ideas. To…
Module for ab initio structure evolution (MAISE) is an open-source package for materials modeling and prediction. The code's main feature is an automated generation of neural network (NN) interatomic potentials for use in global structure…
The modeling of turbulent flows is critical to scientific and engineering problems ranging from aircraft design to weather forecasting and climate prediction. Over the last sixty years numerous turbulence models have been proposed, largely…
Single-file diffusion is a paradigm for strongly correlated classical stochastic many-body dynamics and has widespread applications in soft condensed matter and biophysics. However, exact results for {single-file} systems are sparse and…
The Poisson-Boltzmann (PB) implicit solvent model is a popular framework for studying the electrostatics of biomolecules immersed in water with dissolved salt. In this model the dielectric interface between the biomolecule and solvent is…
N-body simulations are essential tools in physical cosmology to understand the large-scale structure (LSS) formation of the Universe. Large-scale simulations with high resolution are important for exploring the substructure of universe and…
Free energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that bridge the configuration space between two states of…
The isothermal gas sphere is well known as a powerful tool to model many problems in astrophysics, physics, chemistry, and engineering. This singular differential equation has not an exact solution and solved only by numerical and…
Surface temperature is among crucial factors, which control wear during sliding dry contact. Using computer modeling, we study the possibility to achieve close to zero rate of surface wear during sliding friction of the special type of…
Significant investments to upgrade and construct large-scale scientific facilities demand commensurate investments in R&D to design algorithms and computing approaches to enable scientific and engineering breakthroughs in the big data era.…
This article explains and illustrates the use of a set of coupled dynamical equations, second order in a fictitious time, which converges to solutions of stationary Schr\"{o}dinger equations with additional constraints. We include three…
A variety of "pseudo-Voigt" functions, i.e. a linear combination of the Lorentz and Gauss function (occasionally augmented with a correction term), have been proposed as a closed-form approximation for the convolution of the Lorentz and…
We propose a mesoscopic model of binary fluid mixtures with tunable viscosity ratio based on a two-range pseudo-potential lattice Boltzmann method, for the simulation of soft flowing systems. In addition to the short range repulsive…
Presently, models for the parameterization of cross sections for nodal diffusion nuclear reactor calculations at different conditions using histories and branches are developed from reactor physics expertise and by trial and error. In this…
The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…
In this work, an efficient numerical scheme is presented for seismic blind deconvolution in a multichannel scenario. The proposed method iterate with wo steps: first, wavelet estimation across all channels and second, refinement of the…