计算物理
A modified HLLC-type contact preserving Riemann solver for incompressible two-phase flows using the artificial compressibility formulation is presented. Here, the density is omitted from the pressure evolution equation. Also, while…
The Martini 3 force field is a full re-parametrization of the Martini coarse-grained model for biomolecular simulations. Due to the improved interaction balance it allows for more accurate description of condensed phase systems. In the…
Magnetohydrodynamic (MHD) flow of liquid metals through conduits play an important role in the proposed systems for harnessing fusion energy, and various other engineering and scientific problems. The interplay between the magnetic fields…
TensorBNN is a new package based on TensorFlow that implements Bayesian inference for modern neural network models. The posterior density of neural network model parameters is represented as a point cloud sampled using Hamiltonian Monte…
Networks of nanowires are currently being explored for a range of applications in brain-like (or neuromorphic) computing, and especially in reservoir computing (RC). Fabrication of real-world computing devices requires that the nanowires…
A new family of Gaussian-type basis sets named sigma basis sets is presented and preliminarily tested. Sigma basis sets for H, C, N, O and P are reported and their performance is tested in some atomic and molecular calculations.
Dissipative Kerr solitons are optical pulses propagating in a nonlinear dielectric waveguide without dispersing. These attractive properties have spurred much research into integrated soliton generation in microring resonators at telecom…
For experimental and simulated solar cells and modules discrete current-voltage data sets are measured. To evaluate the quality of the device, this data needs to be fitted, which is often achieved within the single-diode equivalent-circuit…
The mercury constitutive model predicting the strain and stress in the target vessel plays a central role in improving the lifetime prediction and future target designs of the mercury targets at the Spallation Neutron Source (SNS). We…
We present an open-source differentiable acoustic simulator, j-Wave, which can solve time-varying and time-harmonic acoustic problems. It supports automatic differentiation, which is a program transformation technique that has many…
Machine learning approaches have the potential to approximate Density Functional Theory (DFT) for atomistic simulations in a computationally efficient manner, which could dramatically increase the impact of computational simulations on…
There has been a wave of interest in applying machine learning to study dynamical systems. We present a Hamiltonian neural network that solves the differential equations that govern dynamical systems. This is an equation-driven machine…
A numerical model and parallel software for 3D simulations of granular flows have been developed based on the Lagrangian particle (LP) method [R.Samulyak, X. Wang, H.-C. Chen, Lagrangian particle method for compressible fluid dynamics, J.…
In this article, we introduce a novel dimensionality reduction formulation for the Poisson's equation in the Vlasov-Poisson system that yields a reduced-order particle-in-cell scheme. This scheme allows a remarkable reduction in the…
The gas-solid particle two-phase flow in a fluidized bed shows complex physics. Following our previous work, the multi-scale framework based on gas-kinetic scheme (GKS) and unified gas-kinetic wave-particle method (UGKWP) for the…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
Hypersonic flight regime is conventionally defined for Mach larger than 5; in these conditions, the flying object becomes enveloped in a plasma. This plasma is densest in thin surface layers, but in typical situations of interest it impacts…
An Integral Equation (IE) based electromagnetic field solver using metasurface susceptibility tensors is proposed and validated using variety of numerical examples in 2D. The proposed method solves for fields generated by the metasurface…
The MeMC is an open-source software package for monte-carlo simulation of elastic shells. It is designed as a tool to interpret the force-distance data generated by indentation of biological nano-vesicles by atomic force microscopes. The…
Models of many engineering and natural systems are imperfect. The discrepancy between the mathematical representations of a true physical system and its imperfect model is called the model error. These model errors can lead to substantial…