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| ADVANCES IN DENSITY FUNCTIONAL THEORY, 33
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Per-Olov Lowden, Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.
John Sabin, Quantum Theory Project, University of Florida, USA
Jorge Seminario, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
Erkki Brandas, Uppsala University, Sweden
Michael Zerner, Quantum Theory Project, University of Florida, Gainesville, U.S.A.
Included in series
Advances in Quantum Chemistry,
Description
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.
Audience
Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials.
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. Lude a, R. L pez-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. L pez, 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.
| Bibliographic details |
Hardbound, 398 pages, publication date: OCT-1998
ISBN-13: 978-0-12-034832-9
ISBN-10: 0-12-034832-2
Imprint: ACADEMIC PRESS
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