Related papers: Local descriptors of dynamic and nondynamic correl…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
The measurement of correlations between different degrees of freedom is an important, but in general extremely difficult task in many applications of quantum mechanics. Here, we report an all-optical experimental detection and…
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We investigate nonequilibrium effects in the transport of interacting electrons in quantum conductors, proposing the nonlocal thermoelectric response as a direct indicator of the presence of interactions, nonthermal states and the effect of…
Quantum correlations, like entanglement, represent the characteristic trait of quantum mechanics, and pose essential issues and challenges to the interpretation of this pillar of modern physics. Although quantum correlations are largely…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
Electron transport through disordered quasi one-dimensional quantum systems is studied. Decoherence is taken into account by a spatial distribution of virtual reservoirs, which represent local interactions of the conduction electrons with…
Measurements in the quantum domain can exceed classical notions. This concerns fundamental questions about the nature of the measurement process itself, as well as applications, such as their function as building blocks of quantum…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
We present a general method to detect nonclassical radiation fields with systems of on-off detectors. We especially study higher order correlations for the identification of nonclassical radiation. This allows us to directly characterize…
Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…
Conduction electrons interacting with a dynamic impurity can give rise to a local Fermi liquid. The latter has the same low energy spectrum as an ideal Fermi gas containing a static impurity. The Fermi liquids's elementary excitations are…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
The dynamical structure factor is one of the experimental quantities crucial in scrutinizing the validity of the microscopic description of strongly correlated systems. However, despite its long-standing importance, it is exceedingly…