Related papers: Benchmarking Exchange-Correlation Functionals in t…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
Two basic correlation functions are calculated for a model of $N$ harmonically interacting identical particles in a parabolic potential well. The density and the pair correlation function of the model are investigated for the boson case.…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We report temperature and density dependences of the spin susceptibility of strongly interacting electrons in Si inversion layers. We measured (i) the itinerant electron susceptibility $\chi^*$ from the Shubnikov-de Haas oscillations in…
This study investigates the thermodynamic properties of face-centered cubic lead (fcc-Pb) using ab-initio methods within the quasi-harmonic approximation (QHA), examining the influence of spin-orbit coupling (SOC) and the…
Exact calculations of collective excitations and charge/spin (pseudo)gaps in an ensemble of bipartite and nonbipartite clusters yield level crossing degeneracies, spin-charge separation, condensation and recombination of electron charge and…
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the only ones that are affected by the…
Equilibrium quantum statistical methods are used to study the pair correlation function for a magnetized free-electron gas in the presence of a hard wall that is parallel to the field. With the help of a path-integral technique and a Green…
Warm dense matter (WDM) is now routinely created and probed in laboratories around the world, providing unprecedented insights into conditions achieved in stellar atmospheres, planetary interiors, and inertial confinement fusion…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive…
Coupled two-dimensional electron-hole bilayers provide a unique platform to study strongly correlated Bose-Fermi mixtures in condensed matter. Electrons and holes in spatially separated layers can bind to form interlayer excitons, composite…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
Larmor's theorem holds for magnetic systems that are invariant under spin rotation. In the presence of spin-orbit coupling this invariance is lost and Larmor's theorem is broken: for systems of interacting electrons, this gives rise to a…
The density-density correlations of the non-interacting finite temperature electron gas are discussed in detail. Starting from the ideal linear density response function and utilizing general relations from linear response theory, known and…