Related papers: Identity for the DFT correlation functional
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
The interaction between deuterons ($d$-$d$) is pivotal for understanding the characteristics of certain light nuclei from the perspective of the deuteron cluster and achieving a precise reproduction of $d$-$d$ fusion cross sections. In this…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal STM-like setup and employ the recently…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
The electric dipole (E1) strength functions have been systematically calculated based on the time-dependent density functional theory (TDDFT), using the finite amplitude method and the real-time approach to the TDDFT with pairing…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
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…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…