Computing Distance Functions from Generalized Sources on Weighted Polyhedral Surfaces

We present algorithms for computing approximate distance functions and shortest paths from a generalized source (point, segment, polygonal chain or polygonal region) on a weighted non-convex polyhedral surface in which obstacles (represented by polygonal chains or polygons) are allowed. We also describe an algorithm for discretizing, by using graphics hardware capabilities, distance functions. Finally, we present algorithms for computing discrete k-order Voronoi diagrams

Generalized Higher-Order Voronoi Diagrams on Polyhedral Surfaces

We present an algorithm for computing exact shortest paths, and consequently distances, from a generalized source (point, segment, polygonal chain or polygonal region) on a possibly non-convex polyhedral surface in which polygonal chain or polygon obstacles are allowed. We also present algorithms for computing discrete Voronoi diagrams of a set of generalized sites (points, segments, polygonal chains or polygons) on a polyhedral surface with obstacles. To obtain the discrete Voronoi diagrams our algorithms, exploiting hardware graphics capabilities, compute shortest path distances defined by the sites

Critical thoughts on computing atom condensed Fukui functions

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values

Open Hardware

Presentació sobre la creació de la placa Arduino, i els projectes que s'han fet arreu amb aquesta placa

Good-visibility computation using graphics hardware

Aquesta tesi tracta del disseny, implementació i discussió d'algoritmes per resoldre problemes de visibilitat i bona-visibilitat utilitzant el hardware gràfic de l'ordinador. Concretament, s'obté una discretització dels mapes de multi-visibilitat i bona-visibilitat a partir d'un conjunt d'objectes de visió i un conjunt d'obstacles. Aquests algoritmes són útils tant per fer càlculs en dues dimensions com en tres dimensions. Fins i tot ens permeten calcular-los sobre terrenys.