Advances in Density Functional Theory

Advances in Density Functional Theory, 1st Edition

Advances in Density Functional Theory, 1st Edition,John Sabin,Erkki Brandas,Michael Zerner,Jorge Seminario,ISBN9780120348329

Advances in Quantum Chemistry

Sabin   &   Brandas   &   Zerner   &   Seminario   

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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.

John Sabin

I was born in Springfield, Mass, and Educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, I was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston. For the past four decades, I have worked in the Quantum Theory Project, Department of Physics, at the University of Florida. My interests have always been in the theory of molecular electronic structure. More recently, I have been working on the interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

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Erkki Brandas

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology - from the microscopic realm to the cosmological rank.

Affiliations and Expertise

Uppsala University, Sweden

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Michael Zerner

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, U.S.A.

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Jorge Seminario

Affiliations and Expertise

Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA

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Advances in Density Functional Theory, 1st Edition

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 Applications. P. Politzer and P. Lane, Density Functional Calculation of Reaction Energetics: Application to Alkyl Azide Decomposition. P. Geerlings, F. De Proft, and W. Langenaeker, Density Functional Theory: A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation. L.M. Molina, M.J. López, A. Rubio, and J.A. Alonso, Pure and Mixed Pb Clusters of Interest for Liquid Ionic Alloys. E. Broclawik, Density Functional Theory in Catalysis: Activation and Reactivity of a Hydrocarbon Molecule on a Metallic Active Site. F.C. Sanders, Recent Developments in High-Precision Computational Methods for Simple Atomic and Molecular Systems. Subject Index.

Quotes and reviews

@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."
@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."

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