Related papers: Koopmans-compliant functionals and potentials and …

Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…

This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…

We argue that all consistent 4D quantum field theories obey a spacetime-averaged weak energy inequality $\langle T^{00} \rangle \ge -C/L^4$, where $L$ is the size of the smearing region, and $C$ is a positive constant that depends on the…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…

We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…

We describe the dynamics of a single fermion in a dispersionless band coupled to the 2+1 dimensional conformal field theory (CFT) describing the quantum phase transition of a bosonic order parameter with N components. The fermionic spectral…

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…

New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…

The Heyd-Scuseria-Ernzerhof (HSE) hybrid functional has become a widely used tool for theoretical calculations of point defects in semiconductors. It generally offers a satisfactory qualitative description of defect properties, including…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…

The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…

We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density functional theory (DFT). DFT with (semi-)local energy-density functionals is plagued by a self-interaction error which…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…