Advances in Density Functional Theory
- 1st Edition, Volume 33 - October 19, 1998
- Latest edition
- Editors: John R. Sabin, Per-Olov Lowdin, Jorge M. Seminario, Erkki J. Brändas, Michael C. Zerner
- Language: English
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… Read more
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.
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.
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.
- Edition: 1
- Latest edition
- Volume: 33
- Published: October 19, 1998
- Language: English
JS
John R. Sabin
John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.
Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.
Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.
Affiliations and expertise
Professor of Physics and Chemistry Emeritus, University of Florida, and Adjungeret Professor, University of Southern DenmarkPL
Per-Olov Lowdin
Affiliations and expertise
Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.JS
Jorge M. Seminario
Affiliations and expertise
Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USAEB
Erkki J. Brändas
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
Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, SwedenMZ
Michael C. Zerner
Affiliations and expertise
Quantum Theory Project, University of Florida, Gainesville, U.S.A.Read Advances in Density Functional Theory on ScienceDirect