相关论文: Beyond time-dependent exact-exchange: the need for…

Excitonic effects in the optical absorption spectra of solids can be described with time-dependent density-functional theory (TDDFT) in the linear-response regime, using a simple class of approximate, long-range corrected (LRC)…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT…

A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…

Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…

The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…

Exchange interaction strongly influences the long-range behaviour of localised electron orbitals. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual exponential decrease at large…

The ability to modulate free electrons with light has emerged as a powerful tool to produce attosecond electron wavepackets. However, research has so far aimed at the manipulation of the longitudinal wave function component, while the…

A mapping is made between fermion exchange and excluded volume in the quantum-classical isomorphism using polymer self-consistent field theory. Apart from exchange, quantum particles are known to be exactly representable in classical…

Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…

Excitonic effects in metals are commonly supposed to be weak, because the Coulomb interaction is strongly screened. We investigate the low-density regime of the homogeneous electron gas, where low-energy collective excitations and ghost…

Relativistic Hartree-Fock theory is combined with the Green's function method in coordinate space to study both single-particle bound and resonant states within a unified framework. Within this approach, single-particle resonance energies…

Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the…

The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…

We show how to describe Coulomb renormalization effects and dielectric screening in semiconductors and semiconductor nanostructures within a first-principles density-matrix description. Those dynamic variables and approximation schemes…

An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…

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.…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving…

The exact exchange-correlation (xc) kernel $f_\mathrm{xc}(x,x',\omega)$ of linear response time-dependent density functional theory is computed over a wide range of frequencies, for three canonical one-dimensional finite systems. Methods…