Titlebook: Linear-Scaling Techniques in Computational Chemistry and Physics; Methods and Applicat Robert Zalesny,Manthos G. Papadopoulos,Jerzy Leszc B

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Frank Neesee reader to the tools, methods, and techniques of forecasting, specifically as they apply to financial and investing decisions. With an emphasis on "earnings per share" (eps), the author presents a data-oriented text on financial forecasting, understanding financial data, assessing firm financial st

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Emanuel H. Rubensson,Elias Rudberg,Pawel Salekonsists of numerous step-by-step tutorials for quick understThis textbook covers the basic concepts and applications of finite element analysis. It is specifically aimed at introducing this advanced topic to undergraduate-level engineering students and practicing engineers in a lucid manner. It also

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Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules,lations, the Coulomb interaction. The separability of the inverse distance operator allows the efficient calculation of the Coulomb potential in momentum space. Using the Fast Fourier Transform, this can be converted to the real space in essentially linearly scaling time. Plane wave expansions are p

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Mathematical Formulation of the Fragment Molecular Orbital Method,ing from . .… . . to a nearly linear scaling, where . is the system size. FMO provides an accurate treatment of large molecules such as proteins and molecular clusters, and it can be efficiently parallelized to achieve high scaling on massively parallel computers. The main purpose of this chapter is

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,Linear Scaling Second Order Møller Plesset Perturbation Theory,e methods to large systems in spite of the very impressive advances in computer technology over the past decades. Clearly, this problem cannot be solved with improvements of computers alone, and new methods reducing the power law scaling to one or near one must be developed. In this chapter some lin

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Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation,able without charge. In this Chapter, we summarized recent developments in the DC methods, namely, the density-matrix-based DC self-consistent field (SCF) and the DC-based post-SCF electron correlation methods. Especially, the DC-based post-SCF calculation is considerably efficient, i.e., its comput

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Fragmentation Selection Strategies in Linear Scaling Methods,, with special emphasis on fragmentation based on the properties of molecular electron densities. The special significance of functional groups in fragment selection, the concept and use of delocalized fragments, the “Procrustes Fragmentation” and “Multi-Procrustes Fragmentation” schemes, and the ut