J.M. Seminario (ed.)
Recent Developments and Applications of Modern Density Functional Theory
Volume 4
Herausgeber: Seminario, Jorge M
J.M. Seminario (ed.)
Recent Developments and Applications of Modern Density Functional Theory
Volume 4
Herausgeber: Seminario, Jorge M
- Gebundenes Buch
- Merkliste
- Auf die Merkliste
- Bewerten Bewerten
- Teilen
- Produkt teilen
- Produkterinnerung
- Produkterinnerung
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…mehr
Andere Kunden interessierten sich auch für
- Jorge GarciaSolid State Spectroscopies: Basic Principles and Applications100,99 €
- Eugene BarskyEntropic Invariants of Two-Phase Flows159,99 €
- Daniel D PollockPhysical Properties of Materials for Engineers342,99 €
- Recent Advances in Materials, Mechanics and Management265,99 €
- Marcelo F S F de MouraWood Fracture Characterization211,99 €
- Mary Anne WhitePhysical Properties of Materials, Third Edition179,99 €
- Jean-Claude LeprêtreOrganic Redox Materials for Electrochemical Storage: Recent Developments and Prospects179,99 €
-
-
-
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.
Produktdetails
- Produktdetails
- Verlag: Elsevier Science
- Seitenzahl: 844
- Erscheinungstermin: 18. November 1996
- Englisch
- Abmessung: 229mm x 152mm x 38mm
- Gewicht: 1740g
- ISBN-13: 9780444824042
- ISBN-10: 0444824049
- Artikelnr.: 34929812
- Verlag: Elsevier Science
- Seitenzahl: 844
- Erscheinungstermin: 18. November 1996
- Englisch
- Abmessung: 229mm x 152mm x 38mm
- Gewicht: 1740g
- ISBN-13: 9780444824042
- ISBN-10: 0444824049
- Artikelnr.: 34929812
Part I: Basics. 1. Elementary concepts in density functional theory. (M.
Levy). 2. Explicit density functionals for the energy by means of padé
approximants to local-scaling transformations. (E.V. Ludeña, R.
Lopéz-Boada, R. Pino). 3. Inhomogenous electron gas: transcending
semiclassical Thomas-Fermi-Dirac method (N.M. March). 4. An introduction to
high-precision computational methods for simple atomic and molecular
systems (F.C. Sanders). 5. Density functional theory in the classical
domain (J.K. Percus).
Part II: Functionals and their Problems. 6. Density functional theory, the
exchange hole, and the molecular bond (M. Ernzerhof, K. Burke, J.P.
Perdew). 7. Nonlocal weighted density approximation to exchange,
correlation and kinetic energy in density functional theory (J.A. Alonso,
N.A. Cordero). 8. Generalized gradient approximations to density functional
theory: comparison with exact results (C. Filippi, X. Gonze, C.J. Umrigar).
9. On degeneracy, near-degenaracy and density functional theory (A. Savin).
10. A simple method of removing spin contamination from unrestricted
Kohn-Sham density functional calculations. (A.A. Ovchinnikov, C.F. Bender,
J.K. Labanowski).
Part III: Approaches and Methods. 11. Time-dependent density functional
response theory of molecular systems: theory, computational methods, and
functionals (M.E. Casida). 12. Advances in methodologies for linear-scaling
density functional calculations (B.G. Johnson et al.). 13. A
divide-and-conquer implementation of the linear combination of
Gaussian-type orbitals density functional (LCGTO-DF) method (A. St-Amant,
S. Koon Goh, R.T. Gallant). 14. The Douglas-Kroll-Hess approach to
relativistic density functional theory; methodological aspects and
applications to metal complexes and clusters (N. Rösch, M. Mayer, V.A.
Nasluzov).
Part IV: Applications. 15. Adsorption complexes on oxides: density
functional model cluster studies (K.M. Neyman, G. Pacchioni, N. Rösch). 16.
Density functional theory as a tool in studying catalytic processes (E.
Broclawik, R. Vetrivel, A. Miyamoto). 17. DFT study of nickel: towards the
MD simulation of the nickel-waterinterface (P.B. Balbuena, J.M. Seminario).
18. Systematic model chemistries based on density functional theory:
comparison with traditional models and with experiment (M.J. Frisch, G.W.
Trucks, J.R. Cheeseman). 19. Computing transition state structures with
density functional theory methods (B.S. Jursic). 20. Density functional
theory as a tool for the prediction of the properties in molecules with
biological and pharmacological significance (M. Belcastro et al.). 21.
Density functional theory concepts and techniques for studying molecular
charge distributions and related properties. (P. Geerlings, F. De Proft,
J.M.L. Martin). 22. Density functional calculations of heats and reaction
(P. Politzer, J.M. Wiener, J.M. Seminario). Index.
Levy). 2. Explicit density functionals for the energy by means of padé
approximants to local-scaling transformations. (E.V. Ludeña, R.
Lopéz-Boada, R. Pino). 3. Inhomogenous electron gas: transcending
semiclassical Thomas-Fermi-Dirac method (N.M. March). 4. An introduction to
high-precision computational methods for simple atomic and molecular
systems (F.C. Sanders). 5. Density functional theory in the classical
domain (J.K. Percus).
Part II: Functionals and their Problems. 6. Density functional theory, the
exchange hole, and the molecular bond (M. Ernzerhof, K. Burke, J.P.
Perdew). 7. Nonlocal weighted density approximation to exchange,
correlation and kinetic energy in density functional theory (J.A. Alonso,
N.A. Cordero). 8. Generalized gradient approximations to density functional
theory: comparison with exact results (C. Filippi, X. Gonze, C.J. Umrigar).
9. On degeneracy, near-degenaracy and density functional theory (A. Savin).
10. A simple method of removing spin contamination from unrestricted
Kohn-Sham density functional calculations. (A.A. Ovchinnikov, C.F. Bender,
J.K. Labanowski).
Part III: Approaches and Methods. 11. Time-dependent density functional
response theory of molecular systems: theory, computational methods, and
functionals (M.E. Casida). 12. Advances in methodologies for linear-scaling
density functional calculations (B.G. Johnson et al.). 13. A
divide-and-conquer implementation of the linear combination of
Gaussian-type orbitals density functional (LCGTO-DF) method (A. St-Amant,
S. Koon Goh, R.T. Gallant). 14. The Douglas-Kroll-Hess approach to
relativistic density functional theory; methodological aspects and
applications to metal complexes and clusters (N. Rösch, M. Mayer, V.A.
Nasluzov).
Part IV: Applications. 15. Adsorption complexes on oxides: density
functional model cluster studies (K.M. Neyman, G. Pacchioni, N. Rösch). 16.
Density functional theory as a tool in studying catalytic processes (E.
Broclawik, R. Vetrivel, A. Miyamoto). 17. DFT study of nickel: towards the
MD simulation of the nickel-waterinterface (P.B. Balbuena, J.M. Seminario).
18. Systematic model chemistries based on density functional theory:
comparison with traditional models and with experiment (M.J. Frisch, G.W.
Trucks, J.R. Cheeseman). 19. Computing transition state structures with
density functional theory methods (B.S. Jursic). 20. Density functional
theory as a tool for the prediction of the properties in molecules with
biological and pharmacological significance (M. Belcastro et al.). 21.
Density functional theory concepts and techniques for studying molecular
charge distributions and related properties. (P. Geerlings, F. De Proft,
J.M.L. Martin). 22. Density functional calculations of heats and reaction
(P. Politzer, J.M. Wiener, J.M. Seminario). Index.
Part I: Basics. 1. Elementary concepts in density functional theory. (M.
Levy). 2. Explicit density functionals for the energy by means of padé
approximants to local-scaling transformations. (E.V. Ludeña, R.
Lopéz-Boada, R. Pino). 3. Inhomogenous electron gas: transcending
semiclassical Thomas-Fermi-Dirac method (N.M. March). 4. An introduction to
high-precision computational methods for simple atomic and molecular
systems (F.C. Sanders). 5. Density functional theory in the classical
domain (J.K. Percus).
Part II: Functionals and their Problems. 6. Density functional theory, the
exchange hole, and the molecular bond (M. Ernzerhof, K. Burke, J.P.
Perdew). 7. Nonlocal weighted density approximation to exchange,
correlation and kinetic energy in density functional theory (J.A. Alonso,
N.A. Cordero). 8. Generalized gradient approximations to density functional
theory: comparison with exact results (C. Filippi, X. Gonze, C.J. Umrigar).
9. On degeneracy, near-degenaracy and density functional theory (A. Savin).
10. A simple method of removing spin contamination from unrestricted
Kohn-Sham density functional calculations. (A.A. Ovchinnikov, C.F. Bender,
J.K. Labanowski).
Part III: Approaches and Methods. 11. Time-dependent density functional
response theory of molecular systems: theory, computational methods, and
functionals (M.E. Casida). 12. Advances in methodologies for linear-scaling
density functional calculations (B.G. Johnson et al.). 13. A
divide-and-conquer implementation of the linear combination of
Gaussian-type orbitals density functional (LCGTO-DF) method (A. St-Amant,
S. Koon Goh, R.T. Gallant). 14. The Douglas-Kroll-Hess approach to
relativistic density functional theory; methodological aspects and
applications to metal complexes and clusters (N. Rösch, M. Mayer, V.A.
Nasluzov).
Part IV: Applications. 15. Adsorption complexes on oxides: density
functional model cluster studies (K.M. Neyman, G. Pacchioni, N. Rösch). 16.
Density functional theory as a tool in studying catalytic processes (E.
Broclawik, R. Vetrivel, A. Miyamoto). 17. DFT study of nickel: towards the
MD simulation of the nickel-waterinterface (P.B. Balbuena, J.M. Seminario).
18. Systematic model chemistries based on density functional theory:
comparison with traditional models and with experiment (M.J. Frisch, G.W.
Trucks, J.R. Cheeseman). 19. Computing transition state structures with
density functional theory methods (B.S. Jursic). 20. Density functional
theory as a tool for the prediction of the properties in molecules with
biological and pharmacological significance (M. Belcastro et al.). 21.
Density functional theory concepts and techniques for studying molecular
charge distributions and related properties. (P. Geerlings, F. De Proft,
J.M.L. Martin). 22. Density functional calculations of heats and reaction
(P. Politzer, J.M. Wiener, J.M. Seminario). Index.
Levy). 2. Explicit density functionals for the energy by means of padé
approximants to local-scaling transformations. (E.V. Ludeña, R.
Lopéz-Boada, R. Pino). 3. Inhomogenous electron gas: transcending
semiclassical Thomas-Fermi-Dirac method (N.M. March). 4. An introduction to
high-precision computational methods for simple atomic and molecular
systems (F.C. Sanders). 5. Density functional theory in the classical
domain (J.K. Percus).
Part II: Functionals and their Problems. 6. Density functional theory, the
exchange hole, and the molecular bond (M. Ernzerhof, K. Burke, J.P.
Perdew). 7. Nonlocal weighted density approximation to exchange,
correlation and kinetic energy in density functional theory (J.A. Alonso,
N.A. Cordero). 8. Generalized gradient approximations to density functional
theory: comparison with exact results (C. Filippi, X. Gonze, C.J. Umrigar).
9. On degeneracy, near-degenaracy and density functional theory (A. Savin).
10. A simple method of removing spin contamination from unrestricted
Kohn-Sham density functional calculations. (A.A. Ovchinnikov, C.F. Bender,
J.K. Labanowski).
Part III: Approaches and Methods. 11. Time-dependent density functional
response theory of molecular systems: theory, computational methods, and
functionals (M.E. Casida). 12. Advances in methodologies for linear-scaling
density functional calculations (B.G. Johnson et al.). 13. A
divide-and-conquer implementation of the linear combination of
Gaussian-type orbitals density functional (LCGTO-DF) method (A. St-Amant,
S. Koon Goh, R.T. Gallant). 14. The Douglas-Kroll-Hess approach to
relativistic density functional theory; methodological aspects and
applications to metal complexes and clusters (N. Rösch, M. Mayer, V.A.
Nasluzov).
Part IV: Applications. 15. Adsorption complexes on oxides: density
functional model cluster studies (K.M. Neyman, G. Pacchioni, N. Rösch). 16.
Density functional theory as a tool in studying catalytic processes (E.
Broclawik, R. Vetrivel, A. Miyamoto). 17. DFT study of nickel: towards the
MD simulation of the nickel-waterinterface (P.B. Balbuena, J.M. Seminario).
18. Systematic model chemistries based on density functional theory:
comparison with traditional models and with experiment (M.J. Frisch, G.W.
Trucks, J.R. Cheeseman). 19. Computing transition state structures with
density functional theory methods (B.S. Jursic). 20. Density functional
theory as a tool for the prediction of the properties in molecules with
biological and pharmacological significance (M. Belcastro et al.). 21.
Density functional theory concepts and techniques for studying molecular
charge distributions and related properties. (P. Geerlings, F. De Proft,
J.M.L. Martin). 22. Density functional calculations of heats and reaction
(P. Politzer, J.M. Wiener, J.M. Seminario). Index.