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Electronic Density Functional Theory: Recent Progress and New Directions

✍ Scribed by John F. Dobson, Mukunda P. Das (auth.), A/Prof. John F. Dobson, Prof. Giovanni Vignale, Dr. Mukunda P. Das (eds.)


Publisher
Springer US
Year
1998
Tongue
English
Leaves
384
Edition
1
Category
Library

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✦ Synopsis


This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density ApΒ­ proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).

✦ Table of Contents


Front Matter....Pages i-ix
Front Matter....Pages 1-1
Brief Introduction to Density Functional Theory....Pages 3-18
Digging into the Exchange-Correlation Energy: The Exchange-Correlation Hole....Pages 19-29
Driving out the Self-Interaction Error....Pages 31-41
Time-Dependent Density-Functional Theory....Pages 43-53
Front Matter....Pages 55-55
Mixing Exact Exchange with GGA: When to Say When....Pages 57-68
Adiabatic Coupling in the Helium and the Beryllium Series....Pages 69-80
Derivation of a Generalized Gradient Approximation: The PW91 Density Functional....Pages 81-111
Correlation Energy in a High-Density Limit from Adiabatic Connection Perturbation Theory....Pages 113-123
Calculating Electronic Energies from Kohn-Sham Effective Potentials....Pages 125-131
A Correlation-Energy Functional for Addition to the Hartree-Fock Energy....Pages 133-147
Relativistic Corrections to the Exchange-Correlation Energy Functional....Pages 149-163
Front Matter....Pages 165-165
Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?....Pages 167-176
Time-Dependent Optimized Effective Potential in the Linear Response Regime....Pages 177-197
Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fields....Pages 199-216
Effective Action in Density Functional Theory and the Berry Phase....Pages 217-225
Hydrodynamics in the Thomas-Fermi-Dirac-von WeizsΓ€cker Approximation....Pages 227-242
Van der Waals Interactions in Density Functional Theory....Pages 243-260
Van der Waals Functionals via Local Approximations for Susceptibilities....Pages 261-284
Bound-Free Correlation Potentials for Scattering Theory....Pages 285-292
Front Matter....Pages 293-293
Edge Electronic Structure: The Airy Gas....Pages 295-297
Front Matter....Pages 293-293
Density Functionals for Energies and Eigenvalues: Local Mass Approximation....Pages 299-309
Ensemble Density Functional Theory for Inhomogeneous Fractional Quantum Hall Systems....Pages 311-325
Applications of Self-Interaction Corrections to Localized States in Solids....Pages 327-347
Density Functional Calculations for Molecules and Clusters β€” Li n , Li n O, C n ....Pages 349-360
A Functional Theory of Interacting Local Spins, Spin Polarized Electrons, and Ions: Half Metallic Magnets....Pages 361-371
Density Functional Theory of Super-Phenomena in Condensed Systems....Pages 373-378
Front Matter....Pages 379-379
Ab Initio Calculations of Magnetic Interactions in Magnetic Metal Alloys via the LSDF Approach....Pages 381-381
UNICHEM and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of trans 1,3 Butadiene....Pages 382-383
Van der Waals Interactions in Density Functional Theory....Pages 384-384
Quantitative Electron Momentum Spectroscopy of Solids....Pages 385-386
Back Matter....Pages 387-395

✦ Subjects


Condensed Matter Physics; Theoretical, Mathematical and Computational Physics


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