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We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...
The conformation and titrn. curves of weak polyampholytes are examd. using Monte Carlo simulations with screened Coulomb potentials in the Grand Canonical ensemble. Two different types of monomers are considered. Depending on the soln. pH, monomers A are w ...
The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in e ...
This article presents an alteration of greedy algorithms like thresholding or (Orthogonal) Matching Pursuit which improves their performance in finding sparse signal representations in redundant dictionaries. These algorithms can be split into a sensing an ...
We study the evolution of a many-electron system that is confined in a finite spatial region and coupled to a statistical environment. The latter may be composed of several independent bath subsystems, which are held at some statistical equilibrium. From t ...
We consider communication over the binary erasure and the binary additive white gaussian noise channels using fixed linear block codes and also appropriate ensembles of such codes. We show concentration of the magnetization over the channel realizations an ...
Classifiers based on Gaussian mixture models are good performers in many pattern recognition tasks. Unlike decision trees, they can be described as stable classifier: a small change in the sampling of the training set will produce not a large change in the ...
Partial flow rate operation of hydroturbines with constant pitch blades causes complex unstable cavitating flow in the diffuser cone. A particle image velocimetry (PIV) system allows investigating the flow velocity field in the case of a developing cavitat ...
Recently the decay of correlations between bits of low density generator matrix (LDGM) codes have been investigated by using high temperature expansions from statistical physics \cite{KuMa07}. In this work we apply these ideas to a special class of low den ...
It is shown that a correlation inequality of statistical mechanics can be applied to linear low-density parity-check codes. Thanks to this tool we prove that, under a natural assumption, the exponential growth rate of regular low-density parity-check (LDPC ...
Institute of Electrical and Electronics Engineers2007
