相关论文: Adaptive coordinate, real-space electronic structu…

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…

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…

Targeting simulations on parallel hardware architectures, this paper presents computational kernels for efficient computations in mortar finite element methods. Mortar methods enable a variationally consistent imposition of coupling…

We develop a high order accurate numerical method for solving the elastic wave equation in second-order form. We hybridize the computationally efficient Cartesian grid formulation of finite differences with geometrically flexible…

In this paper, we present a novel local and parallel two-grid finite element scheme for solving the Stokes equations, and rigorously establish its a priori error estimates. The scheme admits simultaneously small scales of subproblems and…

Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…

The efficient solution of sparse, linear systems resulting from the discretization of partial differential equations is crucial to the performance of many physics-based simulations. The algorithmic optimality of multilevel approaches for…

Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…

In this paper we present some new, practical, geometric optimization techniques for computing polygon partitions, 1D and 2D point, interval, square and rectangle covers, as well as 1D and 2D interval and rectangle K-centers. All the…

We present a novel class of methods to compute functions of matrices or their action on vectors that are suitable for parallel programming. Solving appropriate simple linear systems of equations in parallel (or computing the inverse of…

Probabilistic circuits (PCs) offer a promising avenue to perform embedded reasoning under uncertainty. They support efficient and exact computation of various probabilistic inference tasks by design. Hence, hardware-efficient computation of…

Skin modeling is an ongoing research area that highly benefits from modern parallel algorithms. This article aims at applying shape optimization to compute cell size and arrangement for elastic energy minimization of a cellular composite…

We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…

This paper proposes a novel heterogeneous grid convolution that builds a graph-based image representation by exploiting heterogeneity in the image content, enabling adaptive, efficient, and controllable computations in a convolutional…

This work studies three multigrid variants for matrix-free finite-element computations on locally refined meshes: geometric local smoothing, geometric global coarsening, and polynomial global coarsening. We have integrated the algorithms…

Modification of coupled integral equations method (CIEM) for calculating the characteristics of the accelerating structures is presented in this paper. In earlier developed CIEM schemes the coupled integral equations are derived for the…

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…

We present an efficient method for the computation of homogenized coefficients of divergence-form operators with random coefficients. The approach is based on a multiscale representation of the homogenized coefficients. We then implement…

In this paper we propose a parallel coordinate descent algorithm for solving smooth convex optimization problems with separable constraints that may arise e.g. in distributed model predictive control (MPC) for linear network systems. Our…