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By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
A nuclear density functional can be used to find the binding energy and shell structure of nuclei and the energy gap in superconducting nuclear matter. In this paper, we study the possible application of a nuclear density functional theory…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…
A simple model is presented to investigate an impact of the double occupied sites on the ground state energy of a lattice. The model is seen as a useful tool to introduce undergraduate or graduate physics students to an array of a…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
A logical foundation of equilibrium state density functional theory in a Kohn-Sham type formulation is presented on the basis of Mermin's treatment of the grand canonical state. it is simpler and more satisfactory compared to the usual…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…