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...
: 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...
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...
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...
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 ...