Related papers: A local-density approximation for the exchange ene…
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
An LDA exchange potential is proposed for excited states and to test this potential we apply it to the excited states of atomic system. The potential is an approximate functional derivative of an accurate exchange energy functional for…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…
We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…