相关论文: Excitonic effects in time-dependent density-functi…

The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level model explains the origin of the strong deviations from the…

We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic…

In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

We formulate equations of time-dependent density functional theory (TDDFT) in the co-moving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the co-moving frame the current…

Time-dependent density-functional theory (TDDFT) is a powerful tool to study the non-equilibrium dynamics of inhomogeneous interacting many-body systems. Here we show that the simple adiabatic local-spin-density approximation for the…

Excitons are electron-hole pairs appearing below the band gap in insulators and semiconductors. They are vital to photovoltaics, but are hard to obtain with time-dependent density-functional theory (TDDFT), since most standard…

We find the analytical solution to the time-dependent density-functional theory (TDDFT) problem for the quasi-low-dimensional (2D and 1D) electron gas (QLDEG) with only one band filled in the direction perpendicular to the system extent.…

Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for its semiempirical analogue, namely for TD density-functional…

We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…

The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to heptacene) are investigated using range-separated methods within time-dependent density functional theory (TDDFT). In these rather simple systems,…

Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…

We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules in order to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to…

Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent kernel. While it might appear that this…

Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…

Building on a beyond-GW many-body framework that incorporates higher-order vertex effects in the self-energy -- giving rise to T-matrix and second-order exchange contributions -- this approach is extended to now include the vertex derived…

Based on a recent exchange--correlation kernel developed within Time--Dependent--Density--Functional Theory we derive a practical and general expression for the three--point vertex function. We show that excitonic effects in LiF strongly…

The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures…

As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…

Density functional theory (DFT) and linear-response time-dependent density functional theory (LR-TDDFT) rely on an exchange-correlation (xc) approximation that provides not only energy but also its functional derivatives that enter the…