Concept

Functional (mathematics)

Related publications (43)

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

Alfredo Pasquarello, Peter Broqvist, Hannu-Pekka Komsa

We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal e ...

2010

Reduced basis approximation and a posteriori error estimation for parametrized parabolic PDEs; Application to real-time Bayesian parameter estimation

Gianluigi Rozza

In this paper we consider reduced basis approximation and a posteriori error estimation for linear functional outputs of affinely parametrized linear and non-linear parabolic partial differential equations. The essential ingredients are Galerkin projection ...

John Wiley & Sons2010

On Large Deviation Regimes For Random Media Models

Thomas Mountford, Damien Gauthier, Michael Cranston

The focus of this article is on the different behavior of large deviations of random subadditive functionals above the mean versus large deviations below the mean in two random media models. We consider the point-to-point first passage percolation time a(n ...

2009

Improved successive constraint method based a posteriori error estimate for reduced basis approximation of 2D Maxwell's problem

Jan Sickmann Hesthaven, Yvon Maday

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 ...

EDP SCIENCES S A2009

Reduced basis approximation for parametrized partial differential equations

Alfio Quarteroni, Gianluigi Rozza

In this chapter we describe the basic ideas of reduced basis (RB) approximation methods for rapid and reliable evaluation of input-output relationships in which the output is expressed as a functional of a field variable that is the solution of an input-pa ...

Springer2009

Reduced basis approximation and a posteriori error estimation for affinely parametrized elliptic coercive partial differential equations: Application to transport and continuum mechanics

Gianluigi Rozza

In this paper we consider (hierarchical, Lagrange) reduced basis approximation and a posteriori error estimation for linear functional outputs of affinely parametrized elliptic coercive partial differential equations. The essential ingredients are (primal- ...

2008

How Accurate Are DFT Treatments of Organic Energies?

Matthew Wodrich

Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine d. functionals, compared by computing the bond sepn. energies of 72 illustrative hydrocarbons wit ...

2007

Functional characterization of Pneumocystis carinii brl1 by transspecies complementation analysis

Viesturs Simanis

Pneumocystis jirovecii is a fungus which causes severe opportunistic infections in immunocompromised humans. The brl1 gene of P. carinii infecting rats was identified and characterized by using bioinformatics in conjunction with functional complementation ...

2007

Worst case scenario analysis for elliptic problems with uncertainty

Fabio Nobile

This work studies linear elliptic problems under uncertainty. The major emphasis is on the deterministic treatment of such uncertainty. In particular, this work uses the Worst Scenario approach for the characterization of uncertainty on functional outputs ...

Springer Verlag2005

Heterosubstituted or functionalized derivatives of 1- and 2-(trifluoromethyl)naphthalenes emanating from aryne adducts

Frédéric Bailly, Fabrice Cottet

More than two dozen new CF3-substituted naphthalene derivs. were prepd. in an expedient way by employing 3- and 4-(trifluoromethyl)benzyne as the key intermediates. 2- And 4-Chlorobenzotrifluoride were treated with butyllithium and the organometallic speci ...

2005

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