Computational Physics
We develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately describe the ion transport in complex…
Computational micromagnetics has become an essential tool in academia and industry to support fundamental research and the design and development of devices. Consequently, computational micromagnetics is widely used in the community, and…
While the particle-in-cell (PIC) method is quite mature, verification and validation of both newly developed methods and individual codes has largely focused on an idiosyncratic choice of a few test cases. Many of these test cases involve…
The implementation of boundary conditions is among the most challenging parts of modeling fluid flow through channels and complex media. Here, we show that the existing methods to deal with liquid-wall interactions using multicomponent…
Basal motion is the primary mechanism for ice flux outside Antarctica, yet a widely applicable model for predicting it in the absence of retrospective observations remains elusive. This is due to the difficulty in both observing small-scale…
Nanoscopic diffusion at surfaces normally takes place when an adsorbate jumps from one adsorption site to the other. Jump diffusion can be measured via quasi-elastic scattering experiments, and the results can often be interpreted in terms…
Hydrocarbons are of great importance in carbon-bearing fluids in deep Earth and in ice giant planets at extreme pressure (P)-temperature (T) conditions. Raman spectroscopy is a powerful tool to study the chemical speciation of hydrocarbons;…
Since the original algorithm by John Vidale in 1988 to numerically solve the isotropic eikonal equation, there has been tremendous progress on the topic addressing an array of challenges including improvement of the solution accuracy,…
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or…
We describe a new algorithm, VEGAS+, for adaptive multidimensional Monte Carlo integration. The new algorithm adds a second adaptive strategy, adaptive stratified sampling, to the adaptive importance sampling that is the basis for its…
Networks of nanowires are currently under consideration for a wide range of electronic and optoelectronic applications. Nanowire devices are usually made by sequential deposition, which inevitably leads to stacking of the wires on top of…
In this study, we develop a probabilistic approach to map the parametric uncertainty to the output state uncertainty in first-order hyperbolic conservation laws. We analyze this problem for nonlinear immiscible two-phase transport in…
Electrical resistance tomography (ERT) -based distributed surface sensing systems, or sensing skins, offer alternative sensing techniques for structural health monitoring, providing capabilities for distributed sensing of, for example,…
We present a novel, hardware-agnostic implementation strategy for lattice Boltzmann (LB) simulations, which yields massive performance on homogeneous and heterogeneous many-core platforms. Based solely on C++17 Parallel Algorithms, our…
TaON and Ta3N5 are considered promising materials for photocatalytic and photoelectrochemical water splitting. But their counterpart Ta2O5 does not have good photocatalytic performance. This may cause by the different charge carrier…
Ooura's double exponential integration formula for Fourier transforms is applied to the oscillatory integrals occuring in the path-integral description of real-time Quantum Mechanics. Due to an inherent, implicit regularization…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
We report on a Python-toolbox for unbiased statistical analysis of fluorescence intermittency properties of single emitters. Intermittency, i.e., step-wise temporal variations in the instantaneous emission intensity and fluorescence decay…
We present a software to simulate the propagation of positive streamers in dielectric liquids. Such liquids are commonly used for electric insulation of high-power equipment. We simulate electrical breakdown in a needle-plane geometry,…
Accurate mesh-free simulation of fluid flows involving complex boundaries requires that the boundaries be captured accurately in terms of particles. In the context of incompressible/weakly-compressible fluid flow, the SPH method is more…