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TIT
2008
73views more  TIT 2008»
15 years 6 months ago
L-CAMP: Extremely Local High-Performance Wavelet Representations in High Spatial Dimension
A new wavelet-based methodology for representing data on regular grids is introduced and studied. The main attraction of this new L-CAMP methodology is in the way it scales with th...
Youngmi Hur, Amos Ron
JCC
2007
110views more  JCC 2007»
15 years 6 months ago
Improved grid-based algorithm for Bader charge allocation
: An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted ...
Edward Sanville, Steven D. Kenny, Roger Smith, Gra...
JCC
2007
151views more  JCC 2007»
15 years 6 months ago
New parallel algorithm for MP2 energy gradient calculations
Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-Plesset perturbation theory (MP2). Its m...
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
JCC
2007
110views more  JCC 2007»
15 years 6 months ago
Electron correlation: The many-body problem at the heart of chemistry
Abstract: The physical interactions among electrons and nuclei, responsible for the chemistry of atoms and molecules, is well described by quantum mechanics and chemistry is theref...
David P. Tew, Wim Klopper, Trygve Helgaker
TNN
2008
105views more  TNN 2008»
15 years 6 months ago
Generalized Linear Discriminant Analysis: A Unified Framework and Efficient Model Selection
Abstract--High-dimensional data are common in many domains, and dimensionality reduction is the key to cope with the curse-of-dimensionality. Linear discriminant analysis (LDA) is ...
Shuiwang Ji, Jieping Ye
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