Add to ORKGIn this report, we will give an overview of Density Matrix Functional The-ory (DMFT). In the first part we will discuss the extended Hohenberg-Kohn theorem for non-local potentials, which claims a one-one mapping between the groundstate wavefunction and the reduced density one-matrix. The eigenequations for the natural orbitals are derived, which provide a means to apply DMFT in practice. The main part of the report consists of the discussion of several functionals which have been proposed to include elec-tron correlation. Of the 5 discussed functionals (BB, GU, BBC1, BBC2 and BBC3), BBC3 performs best for the potential energy curves of small molecules. It is however not applicable to infinite systems, such as the ho-mogeneous electron gas....
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depen...
In this thesis high quality electron densities are used to provide insight into density functional t...
Recently, an approximate theoretical framework was introduced, called local reduced density matrix f...
The emergence of a family of computational methods, known under the label ‘density functional theory...
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry I...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
We propose a scheme to bring reduced-density-matrix-functional theory into the realm of density func...
In density functional theory (DFT), the Kohn-Sham (KS) potential V-KS is expressed in terms of the g...
The density functional theory (DFT) established itself as a well reputed way to compute the electron...
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual b...
My Ph. D. work is about theoretical basis and applications of density functional theory (DFT). DFT h...
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depen...
In this thesis high quality electron densities are used to provide insight into density functional t...
Recently, an approximate theoretical framework was introduced, called local reduced density matrix f...
The emergence of a family of computational methods, known under the label ‘density functional theory...
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry I...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two stateme...
We propose a scheme to bring reduced-density-matrix-functional theory into the realm of density func...
In density functional theory (DFT), the Kohn-Sham (KS) potential V-KS is expressed in terms of the g...
The density functional theory (DFT) established itself as a well reputed way to compute the electron...
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual b...
My Ph. D. work is about theoretical basis and applications of density functional theory (DFT). DFT h...
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depen...
In this thesis high quality electron densities are used to provide insight into density functional t...
Recently, an approximate theoretical framework was introduced, called local reduced density matrix f...