相关论文: Time-Dependent Local Density Approximation for Col…

We describe the inclusion of electrodynamic fields in Time-Dependent Density Functional Theory (TDDFT) by incorporating both the induced scalar and vector potentials within the time-dependent Kohn-Sham equation. The Hamiltonian is described…

Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…

We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The…

The emergence of collective behaviors and the existence of large amplitude motions are both central features in the fields of nuclear structure and reactions. From a theoretical point of view, describing such phenomena requires increasing…

A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme…

Following Sham and Rice [L. J. Sham, T. M. Rice, Phys. Rev. 144 (1966) 708] the correlated motion of particle-hole pairs is studied, starting from the general two-particle Greens function. In this way we derive a matrix equation for…

Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…

We report the implementation of a cost-effective approximation method within the framework of time-dependent optimized coupled-cluster (TD-OCC) method [J. Chem. Phys. 148, 051101 (2018)] for real-time simulations of intense laser-driven…

We present a systematic ab initio study of clustering in hot dilute nuclear matter using nuclear lattice effective field theory with an SU(4)-symmetric interaction. We introduce a method called light-cluster distillation to determine the…

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…

A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…

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…

Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the…

Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…

Using the orbitals generated by the van Leeuwen-Baerends potential, we calculate frequency dependent response properties of noble gas atoms of He, Ne and Ar and alkaline earth atoms Be and Mg, with particlar emphasis on their nonlinear…

In this paper we employ all-electron time dependent density functional theory (TDDFT) to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of alkali-metal atoms Li, Na, K, alkali-metal atom…

Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…

We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…

We compute nuclear response functions by solving the time-dependent A-body Schr\"odinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent…

The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant…