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Materias / palabras clave: Electronegativity; Density functional theory; Time-dependent density functional theory; Atom (system on chip); Functional theory; Orbital-free density functional theory; Molecule; Atoms in molecules; Density matrix; Comp...

Preface to the Second Edition. Preface to the First Edition. Acknowledgments for the Second Edition. Acknowledgments for the First Edition. 1. Introduction and Preview. 1.1 Preview of the Book. 2. Entropy, Relative Entro...

The optimization of nonlinear functions using particle swarm methodology is described. Implementations of two paradigms are discussed and compared, including a recently developed locally oriented paradigm. Benchmark test...

Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...

Convolutional networks are at the core of most state of-the-art computer vision solutions for a wide variety of tasks. Since 2014 very deep convolutional networks started to become mainstream, yielding substantial gains ...

Recent work has shown that convolutional networks can be substantially deeper, more accurate, and efficient to train if they contain shorter connections between layers close to the input and those close to the output. In...

Materias / palabras clave: Countable set; Mathematics; Finite set; Bounded function; Discrete mathematics; Combinatorics; Matching (statistics); Computational complexity theory; Time complexity; Set (abstract data type); Class (philosophy); Simple...

Convolutional neural networks are built upon the convolution operation, which extracts informative features by fusing spatial and channel-wise information together within local receptive fields. In order to boost the rep...