Related papers: Optimized Dirac Woods-Saxon basis for covariant de…
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemistry. Despite the enormous potential of these methods, the…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
Context. The overdensity inside a cosmological sub-volume and the tidal fields from its surroundings affect the matter distribution of the region. The resulting difference between the local and global power spectra is characterized by the…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
We prove a novel inversion theorem for functionals given as power series in infinite-dimensional spaces and apply it to the inversion of the density-activity relation for inhomogeneous systems. This provides a rigorous framework to prove…
An efficient solution of the Dirac Hamiltonian flow equations has been proposed through a novel expandsion with the inverse of the Dirac effective mass. The efficiency and accuracy of this new expansion have been demonstrated by reducing a…
Dirac materials are of great interest as condensed matter realizations of the Dirac and Weyl equations. In particular, they serve as a starting point for the study of topological phases. This physics has been extensively studied in…
We consider the tight-binding model of graphene with slowly spatially varying hopping functions. We develop a low energy approximation as a derivative expansion in a Dirac spinor that is perturbative in the hopping function deformation. The…
We introduce a density basis of the trigonometric polynomials that is suitable to mixture modelling. Statistical and geometric properties are derived, suggesting it as a circular analogue to the Bernstein polynomial densities. Nonparametric…
The spectroscopic quality of covariant density functional theory has been accessed by analyzing the accuracy and theoretical uncertainties in the description of spectroscopic observables. Such analysis is first presented for the energies of…
The deformed relativistic Hartree-Bogoliubov theory in continuum with the density-dependent meson-nucleon couplings is developed. The formulism is briefly presented with the emphasis on handling the density-dependent couplings, meson…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
We derive the low energy effective theory on a brane in six-dimensional chiral supergravity. The conical 3-brane singularities are resolved by introducing cylindrical codimension one 4-branes whose interiors are capped by a regular…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
The density functional theory of nuclear structure provides a many-particle wave function that is useful for static properties, but an extension of the theory is necessary to describe correlation effects or other dynamic properties. Here we…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…
Relativistic Hartree-Fock-Bogoliubov (RHFB) theory with density-dependent meson-nucleon couplings is presented. The integro-differential RHFB equations are solved by expanding the different components of the quasi-particle spinors in the…