Related papers: A parallel orbital-updating based plane-wave basis…
Extracting planes from a 3D scene is useful for downstream tasks in robotics and augmented reality. In this paper we tackle the problem of estimating the planar surfaces in a scene from posed images. Our first finding is that a surprisingly…
A dual hybrid Virtual Element scheme for plane linear elastic problems is presented and analysed. In particular, stability and convergence results have been established. The method, which is first order convergent, has been numerically…
In this article, we present an overview of different a posteriori error analysis and postprocessing methods proposed in the context of nonlinear eigenvalue problems, e.g. arising inelectronic structure calculations for the calculation of…
In view of the existing limitations of sequential computing, parallelization has emerged as an alternative in order to improve the speedup of numerical simulations. In the framework of evolutionary problems, space-time parallel methods…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
A family of fixed-point iterations is proposed for the numerical computation of traveling waves and localized ground states. The methods are extended versions of Petviashvili type, and they are applicable when the nonlinear term of the…
In one of the most important methods in Density Functional Theory - the Full-Potential Linearized Augmented Plane Wave (FLAPW) method - dense generalized eigenproblems are organized in long sequences. Moreover each eigenproblem is strongly…
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the…
We present two approaches for enhancing the accuracy of second order finite difference approximations of two-dimensional semilinear parabolic systems. These are the fourth order compact difference scheme and the fourth order scheme based on…
In connection with the needs of solving optimization problems, the development of conditional minimization methods with convenient numerical implementation continues to attract the attention of mathematicians. In this monograph we propose…
We present a semi-analytical approach to compute quasi-guided elastic wave modes in horizontally layered structures radiating into unbounded fluid or solid media. This problem is of relevance, e.g., for the simulation of guided ultrasound…
Some numerical algorithms for elliptic eigenvalue problems are proposed, analyzed, and numerically tested. The methods combine advantages of the two-grid algorithm, two-space method, the shifted inverse power method, and the polynomial…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
This paper proposes an efficient parallelised computation of field/circuit coupled systems co-simulated with the Waveform Relaxation (WR) technique. The main idea of the introduced approach lies in application of the parallel-in-time method…
In this paper, we introduce two parallel extragradient-proximal methods for solving split equilibrium problems. The algorithms combine the extragradient method, the proximal method and the hybrid (outer approximation) method. The weak and…
In this paper we propose and analyze three parallel hybrid extragradient methods for finding a common element of the set of solutions of equilibrium problems involving pseudomonotone bifunctions and the set of fixed points of nonexpansive…
Recent several years have witnessed the surge of asynchronous (async-) parallel computing methods due to the extremely big data involved in many modern applications and also the advancement of multi-core machines and computer clusters. In…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
We introduce polynomial couplings, a generalization of probabilistic couplings, to develop an algorithm for the computation of equivalence relations which can be interpreted as a lifting of probabilistic bisimulation to polynomial…
As one of open-source codes widely used in computational ocean acoustics, FOR3D can provide a very good estimate for underwater acoustic propagation. In this paper, we propose a performance optimization and parallelization to speed up the…