15 years of Car-Parrinello simulations in physics, chemistry and biology
Publications associées (42)
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The objective of this work is to develop a numerical framework to perform rapid and reliable simulations for solving parametric problems in domains represented by networks and to extend the classical reduced basis method. Aimed at this scope, we propose tw ...
We present a systematic numerical approach to compute the eigenmodes and the related eigenfrequencies of a disordered photonic crystal, characterized by small fluctuations of the otherwise periodic dielectric profile. The field eigenmodes are expanded on t ...
This paper analytically determines the nondetection zone (NDZ) of an active islanding detection method, and proposes a solution to obviate the NDZ. The method actively injects a negative-sequence current through the interface voltage-sourced converter (VSC ...
Institute of Electrical and Electronics Engineers2011
Deciding consistency of constraint networks is a fundamental problem in qualitative spatial and temporal reasoning. In this paper we introduce a divide-and-conquer method that recursively partitions a given problem into smaller sub-problems in deciding con ...
Painted facades are protected by paints that contain biocides as a protection against degradation. These facades are leached of biocides by rainfall, albeit at low concentrations. Nevertheless, at the city scale the leachable surface area of building facad ...
The use of nanowire crossbars to build devices with large storage capabilities is a very promising architectural paradigm for forthcoming nanoscale memory devices. However, this new type of memory devices raises questions regarding how to test their correc ...
In a posteriori error analysis of reduced basis approximations to affinely parametrized partial differential equations, the construction of lower bounds for the coercivity and inf-sup stability constants is essential. In [Huynh et al., C. R. Acad. Sci. Par ...
D. functional theory (DFT) has progressively emerged in the last 40 years as a leading methodol. for the modeling and simulation of chem. systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its m ...