Description 
1 online resource (xxiv, 838 pages) : illustrations 

text txt rdacontent 

computer c rdamedia 

online resource cr rdacarrier 
Series 
Theoretical and computational chemistry ; 4 

Theoretical and computational chemistry ; 4.

Bibliography 
Includes bibliographical references and index. 
Contents 
Elementary concepts in density functional theory / Mel Levy  Explicit density functionals for the energy by means of Padé approximants to localscaling transformations / Eduardo V. Ludeña, Roberto LópezBoada and Ramiro Pino  Inhomogeneous electron gas : transcending semiclassical ThomasFermiDirac method / N.H. March  An introduction to highprecision computational methods for simple atomic and molecular systems / Frank C. Sanders  Density functional theory in the classical domain / J.K. Percus  Density functional theory, the exchange hole, and the molecular bond / Matthias Ernzerhof, Kieron Burke and John P. Perdew  Nonlocal weighted density approximation to exchange, correlation and kinetic energy in density functional theory / J.A. Alonso and N.A. Cordero  Generalized gradient approximations to density functional theory : comparison with exact results / Claudia Filippi, Xavier Gonze and C.J. Umrigar  On degeneracy, neardegeneracy and density functional theory / A. Savin  A simple method of removing spin contamination from unrestricted KohnSham density functional calculations / Alexander A. Ovchinnikov, Charles F. Bender and Jan K. Labanowski  Timedependent density functional response theory of molecular systems : theory, computational methods, and functionals / Mark E. Casida  Advances in methodologies for linearscaling density functional calculations / Benny G. Johnson, Christopher A. White, Qiming Zhang, Bin Chen, Richard L. Graham, Peter M.W. Gill and Martin HeadGordon  A divideandconquer implementation of the linear combination of gaussiantype orbitals density functional (LCGTODF) method / Alain StAmant, Sor Koon Goh and Roger T. Gallant  The DouglasKrollHess approach to relativistic density functional theory : methodological aspects and applications to metal complexes and clusters / N. Rösch, S. Krüger, M. Mayer and V.A. Nasluzov  Adsorption complexes on oxides : density functional model cluster studies / K.M. Neyman, G. Pacchioni and N. Rösch  Density functional theory as a tool in studying catalytic processes / Ewa Broclawik, Rajappan Vetrivel and Akira Miyamoto  DFT study of nickel : towards the MD simulation of the nickelwater interface / Perla B. Balbuena and Jorge M. Seminario  Systematic model chemistries based on density functional theory : comparison with traditional models and with experiment / Michael J. Frisch, Gary W. Trucks and James R. Cheeseman  Computing transition state structures with density functional theory methods / Branko S. Jursic  Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance / Marcella Belcastro, Tiziana Marino, Tzonka Mineva, Nino Russo, Emilia Sicilia and Marirosa Toscano  Densityfunctional theory concepts and techniques for studying molecular charge distributions and related properties / Paul Geerlings, Frank De Proft and Jan M.L. Martin  Density functional calculations of heats of reaction / Peter Politzer, John J.M. Wiener and Jorge M. Seminario. 
Summary 
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT. The scope of the 22 chapters in this book amply testifies to this. 
Note 
Print version record. 
Subject 
Density functionals.


Quantum chemistry.


Electronic structure.


Fonctionnelles densité.


Chimie quantique.


Structure électronique.


SCIENCE  Chemistry  Physical & Theoretical.


Density functionals. (OCoLC)fst00890362


Electronic structure. (OCoLC)fst00907474


Quantum chemistry. (OCoLC)fst01085086


Aufsatzsammlung


Dichtefunktionalformalismus


Fonctionnelles densité.


Chimie quantique.


Structure électronique.

Added Author 
Seminario, J. M.

Other Form: 
Print version: Recent developments and applications of modern density functional theory. Amsterdam ; New York : Elsevier, 1996 0444824049 9780444824042 (DLC) 96037345 (OCoLC)35848933 
ISBN 
9780444824042 

0444824049 

9780080540399 (electronic bk.) 

0080540392 (electronic bk.) 
Standard No. 
AU@ 000054979225 

DEBBG BV039828606 

DEBBG BV042313832 

DEBSZ 367768437 

DEBSZ 482352663 

NZ1 12432894 

NZ1 15188826 

UKMGB 017548890 
