Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method. The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.


Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials.

Table of Contents

J. Perdew, M. Ernzerhof, A. Zupan, and K. Burke, Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights. S. Ivanov and M. Levy, Second-Order Relations Involving Correlation Energy and Its Functional Derivative. T. Kreibich, S. Kurth, T. Grabo, and E.K.U. Gross, Asymptotic Properties of the Optimized Effective Potential. E.V. Ludeña, R. López-Boada, V. Karasiev, R. Pino, and E. Valderrama, Recent Developments in the Local-Scaling Transformation Version of Density Functional Theory. R.K. Nesbet, In Search of the Correlation Potential. A. Gonis, T.C. Schulthess, P.E.A. Turchi, and J. Van Ek, The n-Particle Picture and the Calculation of the Electronic Structure of Atoms, Molecules, and Solids. H. Chermette, A. Lembarki, H. Razafinjanahary, and F. Rogemond, Gradient-Corrected Exchange Functional with the Correct Asymptotic Behavior. J.K. Percus, Auxiliary Field Representation of Fermion Kinetic Density Functional. L. Kleinman and D.M. Bylander, Using the Exact Kohn-Sham Exchange Energy Density Functional and Potential to Study Errors Introduced by Approximate Correlation Functionals. B.I. Dunlap and R.W. Warren, Quantum Chemical Molecular Dynamics. M. Nekovee, W.M.C. Foulkes, A.J. Williamson, G. Rajagopal, and R.J. Needs, A Quantum Monte Carlo Approach to the Adiabatic Connection Method. R.N. Schmid, E. Engel, R.M. Dreizler, P. Blaha, and K. Schwarz, Full Potential Linearized-Augmented-Plane-Wave Calculations for 5d Transition Metal Using the Relativistic Generalized Gradient Approximation. X. Gonze, Interatomic Force Constants in Periodic Solids from Density Functional Perturbation Theory. V. Sahni and A. Solomatin, Recent Developments in the Electronic Structure of Metal Surfaces. T. Mineva, N. Neshev, N. Russo, E. Sicilia, and M. Toscano, Density Functional Orbital Reactivity Indices: Fundamentals and Applic


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@from:Praise for the Series @qu:"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome." @source:--PROCEEDINGS OF THE PHYSICAL SOCIETY @qu:"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article,the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it." @source:--THE ROYAL INSTITUTE OF CHEMISTRY