Related papers: Benchmarking Exchange-Correlation Functionals in t…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance for cutting-edge technological applications, with inertial…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
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 $\rho$…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulation results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a broad range of densities and temperatures. This is achieved by…
Properties of the "electron gas" - in which conduction electrons interact by means of Coulomb forces but ionic potentials are neglected - change dramatically depending on the balance between kinetic energy and Coulomb repulsion. The limits…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
The spin Coulomb drag effect, arising from the exchange of momentum between electrons of opposite spins, plays a crucial role in the spin transport of interacting electron systems and can be characterized by the exchange-correlation (XC)…
The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…
Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Subclasses of WCM are Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy…
The study of matter under extreme densities and temperatures as they occur e.g. in astrophysical objects and nuclear fusion applications has emerged as one of the most active frontiers in physics, material science, and related disciplines.…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…