Journal ArticleDOI
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
Carl-Olof Almbladh,U. von Barth +1 more
TLDR
Asymptotically exact results for the charge and spin densities far away from finite systems (atoms and molecules) and far outside solid surfaces are derived and it is shown that the uppermost DF eigenvalue in each spin channel is also given by exact excitation energies.Abstract:
We derive asymptotically exact results for the charge and spin densities far away from finite systems (atoms and molecules) and far outside solid surfaces. These results are then used to obtain the correct asymptotic form of the exchange-correlation potential of density-functional (DF) theory and to prove that, for all systems, the eigenvalue of the uppermost occupied DF orbital equals the exact ionization potential. For spin-polarized finite systems we show that the uppermost DF eigenvalue in each spin channel is also given by exact excitation energies.read more
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Journal ArticleDOI
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
TL;DR: In this paper, the performance of time-dependent density-functional response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation energies of molecules is evaluated.
Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TL;DR: In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.
Journal ArticleDOI
Electronic excitations: density-functional versus many-body Green's-function approaches
TL;DR: In this paper, the authors compare the theoretical and practical aspects of the two approaches and their specific numerical implementations, and present an overview of accomplishments and work in progress, as well as a comparison of both the Green's functions and the TDDFT approaches.
Book
Electronic Structure: Basic Theory and Practical Methods
TL;DR: In this paper, the Kohn-Sham ansatz is used to solve the problem of determining the electronic structure of atoms, and the three basic methods for determining electronic structure are presented.
Journal ArticleDOI
Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
TL;DR: The implementation of various DFT functionals and many‐body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures are discussed.