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Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…
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…
A survey is presented of the theoretical status of quadratic response theories for the understanding of nonlinear aspects in the interaction of charged particles with matter. In the frame of the many-body perturbation theory we study the…
We use the Random Dispersion Approximation (RDA) to study the Mott-Hubbard transition in the Hubbard model at half band filling. The RDA becomes exact for the Hubbard model in infinite dimensions. We implement the RDA on finite chains and…
We introduce an equilibrium formulation of the functional renormalization group (fRG) for inhomogeneous systems capable of dealing with spatially finite-ranged interactions. In the general third order truncated form of fRG, the dependence…
For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…
A systematic analysis of giant quadrupole resonances is performed for several nuclei, from $^{30}$Si to $^{208}$Pb, within the subtracted second random--phase--approximation (SSRPA) model in the framework of the energy--density--functional…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections.…
We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the…
Journal of Combinatorial Theory, Series B, 98(1):173-225, 2008n exotic nuclei are studied in the framework of a fully self-consistent relativistic continuum random phase approximation (RCRPA). In this method the contribution of the…
It is well known that within self-consistent Random Phase Approximation (RPA) on top of Hartree-Fock (HF), the translational symmetry should be restored. Due to approximations at the level of the practical implementation, this restoration…
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…
Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…
An application of a self-consistent version of RPA to quantum field theory with broken symmetry is presented. Although our approach can be applied to any bosonic field theory, we specifically study the $\phi^4$ theory in 1+1 dimensions. We…
A diagrammatic multi-reference generalization of many-body perturbation theory was recently introduced [J. Phys. Chem. Lett., 2025, 16, 3047]. This framework allows us to extend single-reference (SR) Green's function methods defined at the…
Transition of an electron from a free to a bound state is critical in determining the qualitative shape of the spectrum in high-order harmonic generation (HHG), and in tomographic imaging of orbitals. We calculate and compare the…
We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state properties of $sp$ and $sd$ metallic condensed matter, in which…