Related papers: Implementation of implicit filter for spatial spec…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
An implicit purification scheme is proposed for calculation of the temperature-dependent, grand canonical single-particle density matrix, given as a Fermi operator expansion in terms of the Hamiltonian. The computational complexity is shown…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
This study proposes an algorithm for modeling compressible flows in spherical shells in nearly incompressible and weakly compressible regimes based on an implicit direction splitting approach. The method retains theoretically expected…
In this paper, we introduce a new reduced basis methodology for accelerating the computation of large parameterized systems of high-fidelity integral equations. Core to our methodology is the use of coarse-proxy models (i.e., lower…
This paper describes the main features of a pioneering unsteady solver for simulating ideal two-fluid plasmas on unstructured grids, taking profit of GPGPU (General-purpose computing on graphics processing units). The code, which has been…
We present ImplicitSLIM, a novel unsupervised learning approach for sparse high-dimensional data, with applications to collaborative filtering. Sparse linear methods (SLIM) and their variations show outstanding performance, but they are…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
The absorption and emission of light by exoplanet atmospheres encode details of atmospheric composition, temperature, and dynamics. Fundamentally, simulating these processes requires detailed knowledge of the opacity of gases within an…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
Iso-surface extraction from an implicit field is a fundamental process in various applications of computer vision and graphics. When dealing with geometric shapes with complicated geometric details, many existing algorithms suffer from high…
Implicit sampling is a weighted sampling method that is used in data assimilation, where one sequentially updates estimates of the state of a stochastic model based on a stream of noisy or incomplete data. Here we describe how to use…
We introduce a graph renormalization procedure based on the coarse-grained Laplacian, which generates reduced-complexity representations for characteristic scales identified through the spectral gap. This method retains both diffusion…
Spectral methods are widely used in geometry processing of 3D models. They rely on the projection of the mesh geometry on the basis defined by the eigenvectors of the graph Laplacian operator, becoming computationally prohibitive as the…
We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped.…
Recent spectral graph sparsification techniques have shown promising performance in accelerating many numerical and graph algorithms, such as iterative methods for solving large sparse matrices, spectral partitioning of undirected graphs,…
Small-scale features of shallow water flow obtained from direct numerical simulation (DNS) with two different computational codes for the shallow water equations are gathered offline and subsequently employed with the aim of constructing a…