相关论文: Object-oriented construction of a multigrid electr…
In this work, we present a combination of a multigrid approach and the phi-FEM immersed boundary finite element method to reduce its computational cost while preserving its accuracy. To further reduce the numerical cost of the approach, we…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\pi$-conjugated systems successfully. In spite of tremendous successes of…
An algorithm for the generation of non-uniform unstructured grids on ellipsoidal geometries is described. This technique is designed to generate high quality triangular and polygonal meshes appropriate for general circulation modelling on…
In order to meet the demands of data-hungry applications, data storage devices are required to be increasingly denser. Various sources of error appear with this increase in density. Multi-dimensional (MD) graph-based codes are capable of…
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…
We propose a framework to continuously learn object-centric representations for visual learning and understanding. Existing object-centric representations either rely on supervisions that individualize objects in the scene, or perform…
We study dendritic microstructure evolution using an adaptive grid, finite element method applied to a phase-field model. The computational complexity of our algorithm, per unit time, scales linearly with system size, rather than the…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We consider travel time tomography problems involving detection of high contrast, discrete high velocity structures. This results in a discrete nonlinear inverse problem, for which traditional grid-based models and iterative linearized…
Computer-automated design and discovery have led to high-performance nanophotonic devices with diverse functionalities. However, massively multi-channel systems such as metasurfaces controlling many incident angles and photonic-circuit…
De-homogenization is becoming an effective method to significantly expedite the design of high-resolution multiscale structures, but existing methods have thus far been confined to simple static compliance minimization. There are two…
In the past decades, the finite difference methods for space fractional operators develop rapidly; to the best of our knowledge, all the existing finite difference schemes, including the first and high order ones, just work on uniform…
A simple and efficient interface-fitted mesh generation algorithm is developed in this paper. This algorithm can produce a local anisotropic fitting mixed mesh which consists of both triangles and quadrilaterals near the interface. A new…
Adaptive finite elements are the method of choice for accurate simulations of optical components. However as shown recently by Bienstman et al. many finite element mode solvers fail to compute the propagation constant's imaginary part of a…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
In the present chapter we focus on the fundamentals of non-grid-conforming numerical approaches to simulating particulate flows, implementation issues and grid convergence vs. available reference data. The main idea is to avoid adapting the…
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
This paper presents a high-order accurate numerical quadrature algorithm for evaluating integrals over curved surfaces and regions defined implicitly via a level set of a given function restricted to a hyperrectangle. The domain is divided…
Environment modeling utilizing sensor data fusion and object tracking is crucial for safe automated driving. In recent years, the classical occupancy grid map approach, which assumes a static environment, has been extended to dynamic…