Related papers: Electronic Structure Calculations with Dynamical M…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
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 calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
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…
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…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
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…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d- or f-electrons by combining density functional…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…
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…