Related papers: Robust Validation Of Approximate 1-Matrix Function…
We make use of a Hylleraas-type wave function to derive an exact analytical model to quantify correlation in two-electron atomic/ionic systems and subsequently employ it to examine the role of inter-electronic repulsion in affecting (i) the…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
Single atoms can be considered as basic objects for electron microscopy to test the microscope performance and basic concepts for modeling of image contrast. In this work high-resolution transmission electron microscopy was applied to image…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
Low energy antiprotons offer excellent opportunities to study properties of fundamental forces and symmetries in nature. Experiments with them can contribute substantially to deepen our fundamental knowledge in atomic, nuclear and particle…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
Strong confinement of charges in few electron systems such as in atoms, molecules and quantum dots leads to a spectrum of discrete energy levels that are often shared by several degenerate quantum states. Since the electronic structure is…
The quest for the value of the electron's atomic mass has been subject of continuing efforts over the last decades. Among the seemingly fundamental constants which parameterize the Standard Model (SM) of physics and which are thus…
Recording the fluorescence of a magneto-optical trap (MOT) is a standard tool for measuring atom numbers in experiments with ultracold atoms. When trapping few atoms in a small MOT, the emitted fluorescence increases with the atom number in…
An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…
There are several physically motivated density matrix functionals in the literature, built from the knowledge of the natural orbitals and the occupation numbers of the one-body reduced density matrix. With the help of the equivalent…
The exact study of small systems can guide us toward measures for extracting information about many-body physics as we move to more complex systems capable of quantum information processing or quantum analog simulation. We use exact…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
Ultrafast electron diffraction (UED) instruments typically operate at kHz or lower repetition rates and rely on indirect detection of electrons. However, these experiments encounter limitations because they are required to use electron…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynamics from atomistic simulations, they serve as valuable tools…