The Potential of Restarts for ProbSAT

This work analyses the potential of restarts for probSAT, a quite successful algorithm for k-SAT, by estimating its runtime distributions on random 3-SAT instances that are close to the phase transition. We estimate an optimal restart time from empirical data, reaching a potential speedup factor of 1.39. Calculating restart times from fitted probability distributions reduces this factor to a maximum of 1.30. A spin-off result is that the Weibull distribution approximates the runtime distribution for over 93% of the used instances well. A machine learning pipeline is presented to compute a restart time for a fixed-cutoff strategy to exploit this potential. The main components of the pipeline are a random forest for determining the distribution type and a neural network for the distribution's parameters. ProbSAT performs statistically significantly better than Luby's restart strategy and the policy without restarts when using the presented approach. The structure is particularly advantageous on hard problems.Comment: Eurocast 201

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply the method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data

Divide and colour models

Meester, R.W.J. [Promotor]Camia, F. [Copromotor

Towards a simplified description of thermoelectric materials: Accuracy of approximate density functional theory for phonon dispersions

We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently accurate phonon frequencies and group velocities to compute reliable thermoelectric properties. To this end, the results are compared to available DFT results and experimental data. To quantify the accuracy for a given band, a descriptor is introduced that summarizes contributions to the lattice conductivity that are available already in the harmonic approximation. We find that the DFTB predictions depend strongly on the employed repulsive pair-potentials, which are an important prerequisite of this method. For carbon-based materials, accurate pair-potentials are identified and lead to errors of the descriptor that are of the same order as differences between different local and semi-local DFT approaches

Managing Work Within a Virtual Enterprise - Revising Project Planning Practice

This paper presents the findings of an empirical study into the management of projects within a virtual environment. In a virtual project, co-workers can be both geographically and temporally dispersed. The control and co-ordination of the work output of the virtual project team is a key process for business success. Traditional project management techniques have been found wanting when applied to virtual projects. New techniques need to be developed. This paper identifies key factors in the control and co-ordination of virtual projects and proposes a project management process for virtual projects