Related papers: Accurate optical spectra of solids from pure time-…
We calculate the excitation energies of small neutral sodium clusters in the framework of time-dependent density-functional theory. In the presented calculations, we extract these energies from the power spectra of the dipole and quadrupole…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
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…
Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven…
Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $\Delta$ Kohn-Sham ($\Delta$KS) scheme corrected by offsets that are highly…
Kohn-Sham (KS) eigenvalues are routinely compared with angle-resolved photoemission (ARPES) and used as input for many-body methods, yet density functional theory (DFT) assigns them no physical meaning. For alkali and alkaline-earth metals,…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
We compare the optical absorption of extended systems using the density-density and current-current linear response functions calculated within many-body perturbation theory. The two approaches are formally equivalent for a finite momentum…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding…
We present a comprehensive optical study of the narrow gap $FeSb_2$ semiconductor. From the optical reflectivity, measured from the far infrared up to the ultraviolet spectral range, we extract the complete absorption spectrum, represented…
We present a comprehensive theoretical description for an irradiation of an ultrashort light pulse normally on thin materials based on first-principles time-dependent density functional theory. As the most elaborate scheme, we develop a…
We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a…
Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…
The Kohn-Sham (KS) system is an auxiliary system whose effective potential is unknown in most cases. It is in principle determined by the ground state density, and it has been found numerically for some low-dimensional systems by inverting…