Related papers: Uniform Electron Gases. II. The Generalized Local …
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
The correlation energy per electron in the high-density uniform electron gas can be written as $\Ec(r_s,\zeta) = \lam_0(\zeta) \ln r_s + \eps_0(\zeta) + \lam_1(\zeta) \,r_s \ln r_s + O(r_s)$, where $r_s$ is the Seitz radius and $\zeta$ is…
By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e.~the…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
The response of a one-dimensional fermion system is investigated using Density Functional Theory (DFT) within the Local Density Approximation (LDA), and compared with exact results. It is shown that DFT-LDA reproduces surprisingly well some…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that…
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
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…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
On the example of linearized elasticity we provide a framework for simultaneous homogenization and dimension reduction in the setting of linearized elasticity as well as non-linear elasticity for the derivation of homogenized von K\'arm\'an…
A formal proof to relate the concept of electromagnetic local density of states (LDOS) to the electric and magnetic dyadic Green's functions is provided. The expression for LDOS is obtained by relating the electromagnetic energy density at…
In this paper we study the spectrum of long-range percolation graphs. The underlying geometry is given in terms of a finitely generated amenable group. We prove that the integrated density of states (IDS) or spectral distribution function…