Related papers: On F and E, in DFT
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…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
A metastable state, characterized by a low degree of mass localization is identified using Density Functional Theory. This free energy minimum, located through the proper evaluation of the competing terms in the free energy functional, is…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the more accurate quasi-particle GW approach reveals here few…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…
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.…
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…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
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…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM…
The universal method of construction of the rigorous lower bounds to the Weizsacker energy is presented. We study a few-fermion systemat the unitarity. Upper and lower bounds to the density functional theory(DFT) ground state energy within…
I present a review on non relativistic effective energy--density functionals (EDFs). An introductory part is dedicated to traditional phenomenological functionals employed for mean--field--type applications and to several extensions and…