Related papers: Rigorous formulation of two-parameter double-hybri…
We construct a composite two-Higgs-doublet model (2HDM) within the context of dilaton effective field theory. This EFT describes the particle spectrum observed in lattice simulations of a near-conformal $SU(3)$ gauge field theory. A second…
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We calculate the renormalized Fermi surface and the quasiparticle properties in the Fermi liquid phase of three-dimensional dipolar fermions to second order in the dipole-dipole interaction. Using parameters relevant to an ultracold gas of…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
Densities of states weighted with the diagonal matrix elements of two operators A and B, i.e., rho^(A,B)(E) = sum_n <n|A|n><n|B|n> delta(E-E_n) cannot, in general, be written as a trace formula, and therefore no simple extension of…
We consider density-density correlations in the one-dimensional Hubbard model at half filling. On intuitive grounds one might expect them to exhibit an exponential decay. However, as has been noted recently, this is not obvious from the…
The applicability of the Hartree-Fock and random phase approximations to models of strongly correlated electrons is discussed. The 2D Hubbard model is analyzed. An antiferromagnetic phase (at half filling) and Fermi liquid behavior (at low…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
In this paper we provide a detailed convergence analysis for an unconditionally energy stable, second-order accurate convex splitting scheme for the Modified Phase Field Crystal equation, a generalized damped wave equation for which the…
The two-orbital Hubbard model with the Hund coupling is investigated in a metallic phase close to the Mott insulator. We calculate the one-particle spectral function and the optical conductivity within dynamical mean field theory, for which…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
Using gauge transformations on electron bond operators, we derive exact duality relations between various order parameters for correlated electron systems. Applying these transformations, we find two duality relations in the generalized…