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We extend the application of the adaptive resolution technique (AdResS) to liquid systems composed of alkane chains of different lengths. The aim of the study is to develop and test the modifications of AdResS required in order to handle…
Quasi-equilibrium approximation is a widely used closure approximation approach for model reduction with applications in complex fluids, materials science, etc. It is based on the maximum entropy principle and leads to thermodynamically…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
We describe the adaptive resolution multiscale method AdResS. The conceptual evolution as well as the improvements of its technical efficiency are described step by step, with an explicit reference to current limitations and open problems.
The multigrid algorithm is a multilevel approach to accelerate the numerical solution of discretized differential equations in physical problems involving long-range interactions. Multiresolution analysis of wavelet theory provides an…
We consider the unrestricted problem of two mutually attracting rigid bodies, an uniform sphere (or a point mass) and an axially symmetric body. We present a global, geometric approach for finding all relative equilibria (stationary…
We describe a data-driven method for inferring the camera viewpoints given multiple images of an arbitrary object. This task is a core component of classic geometric pipelines such as SfM and SLAM, and also serves as a vital pre-processing…
We present describe a new computer code that solves the radiative transfer problem on multi-resolution grids. If the cloud model is from an MHD simulation on a regular cartesian grid, criteria based for example on local density or velocity…
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods…
A multiresolution analysis is a nested chain of related approximation spaces.This nesting in turn implies relationships among interpolation bases in the approximation spaces and their derived wavelet spaces. Using these relationships, a…
A non-relativistic multi-fluid plasma axisymmetric equilibrium model was developed recently to account for the presence of an energetic electron fluid in addition to thermal electron and ion fluids. The equilibrium formulation of a…
Monocular depth estimation (MDE) models have undergone significant advancements over recent years. Many MDE models aim to predict affine-invariant relative depth from monocular images, while recent developments in large-scale training and…
High-fidelity, high-resolution numerical simulations are crucial for studying complex multiscale phenomena in fluid dynamics, such as turbulent flows and ocean waves. However, direct numerical simulations with high-resolution solvers are…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
The smoothed particle hydrodynamics (SPH) method has been increasingly used to study fluid problems in recent years; but its computational cost can be high if high resolution is required. In this study, an adaptive resolution method based…
Hyperbolic systems under nonconservative form arise in numerous applications modeling physical processes, for example from the relaxation of more general equations (e.g. with dissipative terms). This paper reviews an existing class of…
A broad range of inverse problems can be abstracted into the problem of minimizing the sum of several convex functions in a Hilbert space. We propose a proximal decomposition algorithm for solving this problem with an arbitrary number of…