Related papers: Fitting a round peg into a round hole: asympotical…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…
We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing double-counting of…
Using the methodology of conditional-probability density functional theory, and several mild assumptions, we calculate the temperature-dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). This…
By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
We derive the next order correction to the Dirac exchange energy for the free electron gas in a box with zero boundary conditions in the thermodynamic limit. The correction is of the order of the surface area of the box, and comes from…
Lieb and Oxford (1981) derived rigorous lower bounds, in the form of local functionals of the electron density, on the indirect part of the Coulomb repulsion energy. The greatest lower bound for a given electron number N depends…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
The circular $\beta$ ensemble for $\beta =1,2$ and 4 corresponds to circular orthogonal, unitary and symplectic ensemble respectively as introduced by Dyson. The statistical state of the eigenvalues is then a determinantal point process…
In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
We discuss, simplify, and improve the spin-dependent correction of L.A. Constantin et al., Phys. Rev. B 84, 233103, for atomization energies, and develop a density parameter of the form $v\propto |\nabla n|/n^{10/9}$, found from the…
The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant…