相关论文: Object-oriented construction of a multigrid electr…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
We discuss the construction of optimized electronic filters using inverse scattering methods. We study a wide range of densities and temperatures, room temperature included. Discretization methods of the potential (including the…
This paper reports investigations on the computation of material fronts in multi-fluid models using a Lagrange-Projection approach. Various forms of the Projection step are considered. Particular attention is paid to minimization of…
The present manuscript concentrates on the application of Fog computing to a Smart Grid Network that comprises of a Distribution Generation System known as a Microgrid. It addresses features and advantages of a smart grid. Two computational…
In this paper, a symmetrized two-scale finite element method is proposed for a class of partial differential equations with symmetric solutions. With this method, the finite element approximation on a fine tensor product grid is reduced to…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
In this work we develop a high-resolution mapped-grid finite volume method code to model wave propagation in two dimensions in systems of multiple orthotropic poroelastic media and/or fluids, with curved interfaces between different media.…
Inverter-based microgrids are an important technology for sustainable electrical power systems and typically use droop-controlled grid-forming inverters to interface distributed energy resources to the network and control the voltage and…
Efficient and accurate object detection is an important topic in the development of computer vision systems. With the advent of deep learning techniques, the accuracy of object detection has increased significantly. The project aims to…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
A common approach for modeling the environment of an autonomous vehicle are dynamic occupancy grid maps, in which the surrounding is divided into cells, each containing the occupancy and velocity state of its location. Despite the advantage…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…
Identifying novel functional protein structures is at the heart of molecular engineering and molecular biology, requiring an often computationally exhaustive search. We introduce the use of a Deep Convolutional Generative Adversarial…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Dielectric microstructures have generated much interest in recent years as a means of accelerating charged particles when powered by solid state lasers. The acceleration gradient (or particle energy gain per unit length) is an important…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of…
A single-step high-order implicit time integration scheme with controllable numerical dissipation at high frequencies is presented for the transient analysis of structural dynamic problems. The amount of numerical dissipation is controlled…
We propose an Adagrad-like algorithm for multi-objective unconstrained optimization that relies on the computation of a common descent direction only. Unlike classical local algorithms for multi-objective optimization, our approach does not…
This paper presents a novel and straightforward compact reconstruction procedure for the high-order finite volume method on unstructured grids. In this procedure, we constructed a linear approximation relationship between the mean values…