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# Advances in Density Functional Theory

- 1st Edition, Volume 33 - October 19, 1998
- Editors: Jorge M. Seminario, John R. Sabin, Per-Olov Lowdin, Erkki J. Brändas, Michael C. Zerner
- Language: English
- Paperback ISBN:9 7 8 - 0 - 1 2 - 3 9 1 7 6 5 - 2
- Hardback ISBN:9 7 8 - 0 - 1 2 - 0 3 4 8 3 2 - 9
- eBook ISBN:9 7 8 - 0 - 0 8 - 0 5 8 2 5 8 - 0

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

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## Institutional subscription on ScienceDirect

Request a sales quoteThe 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.

*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.

- No. of pages: 398
- Language: English
- Edition: 1
- Volume: 33
- Published: October 19, 1998
- Imprint: Academic Press
- Paperback ISBN: 9780123917652
- Hardback ISBN: 9780120348329
- eBook ISBN: 9780080582580

JS

### Jorge M. Seminario

JS

### John R. Sabin

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.

PL

### Per-Olov Lowdin

EB

### Erkki J. Brändas

MZ

### Michael C. Zerner

*Advances in Density Functional Theory*on ScienceDirect