相关论文: A GPU-based Solver for Polarization Dynamics in Fe…
The continuum theory applied to bimolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like…
Coarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales. Variational implicit-solvent model (VISM) for biomolecular…
Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms, electrons in quantum dots, and warm-dense…
We implemented the pressure-implicit with splitting of operators (PISO) and semi-implicit method for pressure-linked equations (SIMPLE) solvers of the Navier-Stokes equations on Fermi-class graphics processing units (GPUs) using the CUDA…
In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM…
The control of the in-plane domain evolution in ferroelectric thin films is not only critical to understanding ferroelectric phenomena but also to enabling functional device fabrication. However, in-plane polarized ferroelectric thin films…
In this work, we consider the solution of boundary integral equations by means of a scalable hierarchical matrix approach on clusters equipped with graphics hardware, i.e. graphics processing units (GPUs). To this end, we extend our…
Polyvinylidenefluoride (PVDF) a semicrystalline pieozoelectric polymer was synthesized with varying process conditions and its ferroelectric domain orientations were studied using piezoresponse force microscope (PFM). PVDF thin films…
Functional devices with ultrathin ferroelectric layers have been attracted as a promising candidate for next-generation memory and logic device applications. Using the ultrathin ferroelectric layers, particularly approaching the…
The exponential growth of edge artificial intelligence demands material-focused solutions to overcome energy consumption and latency limitations when processing real-time temporal data. Physical reservoir computing (PRC) offers an…
Electron devices based on graphene have lately received a considerable interest; in fact, they could represent the ultimate miniaturization, since the active area is only one atom tick. However, the gapless dispersion relation of graphene…
The geometric multigrid method (GMG) is one of the most efficient solving techniques for discrete algebraic systems arising from elliptic partial differential equations. GMG utilizes a hierarchy of grids or discretizations and reduces the…
Ferroelectric oxide superlattices with complex topological structures such as vortices, skyrmions, and flux closure domains have garnered significant attention due to their fascinating properties and potential applications. However,…
It is well known since 1960s that by exploring the tensor product structure of the discrete Laplacian on Cartesian meshes, one can develop a simple direct Poisson solver with an $\mathcal O(N^{\frac{d+1}d})$ complexity in d-dimension, where…
In an electrostatic simulation, an equipotential condition with an undefined/floating potential value has to be enforced on the surface of an isolated conductor. If this conductor is charged, a nonzero charge condition is also required.…
Polarized Resonant Soft X-ray scattering (P-RSoXS) has emerged as a powerful synchrotron-based tool that combines principles of X-ray scattering and X-ray spectroscopy. P-RSoXS provides unique sensitivity to molecular orientation and…
Ferroelectrics have a spontaneous electrical polarization that is arranged into domains and can be reversed by an externally applied field. This high versatility makes them useful in enabling components such as capacitors, sensors, and…
The cryosphere plays a significant role in Earth's climate system. Therefore, an accurate simulation of sea ice is of great importance to improve climate projections. To enable higher resolution simulations, graphics processing units (GPUs)…
As integrated circuits become increasingly complex, the demand for efficient and accurate simulation solvers continues to rise. Traditional solvers often struggle with large-scale sparse systems, leading to prolonged simulation times and…
We review a scalable two- and three-dimensional computer code for low-temperature plasma simulations in multi-material complex geometries. Our approach is based on embedded boundary (EB) finite volume discretizations of the minimal…