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We have used accurate convergent beam electron diffraction to determine the structure factors of the reflections most sensitive to the valence-electron distribution in Mg2Si. The experimental values agree well with calculations of the structure factors bas ...
Using high-strength steels for pressure shafts and tunnel liners and taking into account significant rock mass participation allows the design of comparatively thin steel liners in hydropower projects. Nevertheless, during emptying of waterways, these stee ...
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well described in semilocal ...
In this paper, we extend the implementation of nonadiabatic molecular dynamics within the framework of time-dependent density-functional theory in an external field described in Tavernelli et al. [Phys. Rev. A 81, 052508 (2010)] by calculating on-the-fly p ...
In this paper, the decentralized coordination of point-mass autonomous vehicles at intersections using navigation functions is considered. As main contribution, the inertia of the vehicles is taken into account to enable on-board energy optimization for cr ...
Various schemes for correcting the finite-size supercell errors in the case of charged defect calculations are analyzed and their performance for a series of defect systems is compared. We focus on the schemes proposed by Makov and Payne (MP), Freysoldt, N ...
We study a distributed approach to path planning. We focus on holonomic kinematic motion in cluttered 2D areas. The problem consists in defining the precise sequence of roto-translations of a rigid object of arbitrary shape that has to be transported from ...
A robust, user-friendly, and automated method to determine quantum conductance in quasi-one-dimensional systems is presented. The scheme relies upon an initial density-functional theory calculation in a specific geometry after which the ground-state eigenf ...
Significant achievements have been made for automated allocation of cloud resources. However, the performance of applications may be poor in peak load periods, unless their cloud resources are dynamically adjusted. Moreover, although cloud resources dedica ...