Electron density is one of the fundamental concepts underpinning modern chemistry, and this book presents a conceptual treatment of the subject with equal emphasis on computational and philosophical questions. Beginning with the use of probabilities in statistical physics and the origins of quantum mechanics, the conceptual and statistical framework developed is employed to treat quantum entanglement, Bader's theory of atoms in molecules, open systems, and the theory of insulators. Employing a coherent and logical structure, the book is accessible to students and faculty working in chemistry and computational materials science.…mehr
Electron density is one of the fundamental concepts underpinning modern chemistry, and this book presents a conceptual treatment of the subject with equal emphasis on computational and philosophical questions. Beginning with the use of probabilities in statistical physics and the origins of quantum mechanics, the conceptual and statistical framework developed is employed to treat quantum entanglement, Bader's theory of atoms in molecules, open systems, and the theory of insulators. Employing a coherent and logical structure, the book is accessible to students and faculty working in chemistry and computational materials science.
N. SUKUMAR, PhD, is Professor, Head of the Department of Chemistry and Director of the Center for Informatics at Shiv Nadar University, India. He is also associated with the Rennselaer Exploratory Center for Cheminformatics Research at Rennselaer Polytechnic Institute. He has lectured at conferences throughout the world and authored numerous review articles, research papers, and book chapters.
Inhaltsangabe
Preface vii Contributors ix 1 Introduction of Probability Concepts in Physics--The Path to Statistical Mechanics 1 N. Sukumar 2 Does God Play Dice? 15 N. Sukumar 3 The Electron Density 41 N. Sukumar and Sunanda Sukumar 4 Atoms in Molecules 67 N. Sukumar 5 Density Functional Approach to the Electronic Structure of Matter 107 N. Sukumar 6 Density-Functional Approximations for Exchange and Correlation 125 Viktor N. Staroverov 7 An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach 157 Arindam Chakraborty, Soma Duley, Santanab Giri, and Pratim Kumar Chattaraj 8 Electron Density and Molecular Similarity 203 N. Sukumar 9 Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications 233 Peter Politzer, Felipe A. Bulat, James Burgess, Jeffrey W. Baldwin, and Jane S. Murray 10 Probing Electron Dynamics with the Laplacian of the Momentum Density 257 Preston J. MacDougall and M. Creon Levit 11 Applications of Modern Density Functional Theory to Surfaces and Interfaces 271 G. Pilania, H. Zhu, and R. Ramprasad Index 313
Preface vii Contributors ix 1 Introduction of Probability Concepts in Physics--The Path to Statistical Mechanics 1 N. Sukumar 2 Does God Play Dice? 15 N. Sukumar 3 The Electron Density 41 N. Sukumar and Sunanda Sukumar 4 Atoms in Molecules 67 N. Sukumar 5 Density Functional Approach to the Electronic Structure of Matter 107 N. Sukumar 6 Density-Functional Approximations for Exchange and Correlation 125 Viktor N. Staroverov 7 An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach 157 Arindam Chakraborty, Soma Duley, Santanab Giri, and Pratim Kumar Chattaraj 8 Electron Density and Molecular Similarity 203 N. Sukumar 9 Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications 233 Peter Politzer, Felipe A. Bulat, James Burgess, Jeffrey W. Baldwin, and Jane S. Murray 10 Probing Electron Dynamics with the Laplacian of the Momentum Density 257 Preston J. MacDougall and M. Creon Levit 11 Applications of Modern Density Functional Theory to Surfaces and Interfaces 271 G. Pilania, H. Zhu, and R. Ramprasad Index 313
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