Related papers: Nonlinear electronic excitations in crystalline so…
In the present work, we revisit the problem of the inhomogeneous electron gas under the influence of a weak external potential, which allows us to calculate the gradient corrections to the density functional within linear response, an…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
The advent of powerful laser sources has made it possible to observe a relatively large cross section of the excited state of Hydrogen atom. This is due to the effect of joint collisions of a linearly polarized $N$-photon and high-energy…
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
Two-color laser fields offer significantly enhanced control over electron excitation dynamics under ultrashort intense laser pulses compared to monochromatic fields. However, their strong nonlinearity necessitates computationally expensive…
A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order…
Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…