相关论文: Scalable Parallel Numerical Methods and Software T…
The approximation of the eigenvalues and eigenfunctions of an elliptic operator is a key computational task in many areas of applied mathematics and computational physics. An important case, especially in quantum physics, is the computation…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
The accuracy of different transfer matrix approaches, widely used to solve the stationary effective mass Schr\"{o}dinger equation for arbitrary one-dimensional potentials, is investigated analytically and numerically. Both the case of a…
The numerical simulation of structural mechanics applications via finite elements usually requires the solution of large-size and ill-conditioned linear systems, especially when accurate results are sought for derived variables interpolated…
A cascadic multigrid method is proposed for eigenvalue problems based on the multilevel correction scheme. With this new scheme, an eigenvalue problem on the finest space can be solved by smoothing steps on a series of multilevel finite…
This paper concerns the numerical approximation of low-energy eigenstates of the linear random Schr\"odinger operator. Under oscillatory high-amplitude potentials with a sufficient degree of disorder it is known that these eigenstates…
We investigate a method to solve a class of Schr{\"o}dinger equation eigenvalue problems numerically to very high precision $P$ (from thousands to a million of decimals). The memory requirement, and the number of high precision algebraic…
We propose a parallel adaptive constraint-tightening approach to solve a linear model predictive control problem for discrete-time systems, based on inexact numerical optimization algorithms and operator splitting methods. The underlying…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
In this paper, we study the adaptive planewave discretization for a cluster of eigenvalues of second-order elliptic partial differential equations. We first design an a posteriori error estimator and prove both the upper and lower bounds.…
We present a novel numerical method and algorithm for the solution of the 3D axially symmetric time-dependent Schr\"odinger equation in cylindrical coordinates, involving singular Coulomb potential terms besides a smooth time-dependent…
A type of adaptive finite element method for the eigenvalue problems is proposed based on the multilevel correction scheme. In this method, adaptive finite element method to solve eigenvalue problems involves solving associated boundary…
The real symmetric tridiagonal eigenproblem is of outstanding importance in numerical computations; it arises frequently as part of eigensolvers for standard and generalized dense Hermitian eigenproblems that are based on a reduction to…
We present a new parallel numerical method for solving the non-stationary Schr\"odinger equation with linear nonlocal condition and time-dependent potential which does not commute with the stationary part of the Hamiltonian. The given…
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more…
In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…
Numerical resolution of high-dimensional nonlinear PDEs remains a huge challenge due to the curse of dimensionality. Starting from the weak formulation of the Lawson-Euler scheme, this paper proposes a stochastic particle method (SPM) by…
Different possible sources are discussed for enhancement of the calculation time when solving ordinary differential equations systems to forecast space objects' motion. This paper presents an approach for building an integrator of ordinary…
In this work, we propose an adaptive spectral element algorithm for solving nonlinear optimal control problems. The method employs orthogonal collocation at the shifted Gegenbauer-Gauss points combined with very accurate and stable…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…