Related papers: Application of the time-dependent local-density ap…
We discuss the calculation of collective excitations in atomic clusters using the time-dependent local density approximation. In principle there are many formulations of the TDLDA, but we have found that a particularly efficient method for…
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. The…
We apply the time-dependent local density approximation (TDLDA) to calculate dipole excitations in small carbon clusters. A strong low-frequency mode is found which agrees well with observation for clusters C_n with n in the range 7-15. The…
The time-dependent superfluid local density approximation (TDSLDA) is an extension of the Hohenberg-Kohn density functional theory (DFT) to time-dependent phenomena in superfluid fermionic systems. Unlike linear response theory, which is…
Time-dependent density-functional theory (TDDFT) often successfully reproduces excitation energies of finite systems, already in the adiabatic local-density approximation (ALDA). Here we show for prototypical molecular materials, i.e.,…
Time dependent quantum systems are the subject of intense inquiry, in mathematics, science, and engineering, particularly at the atomic and molecular levels. In 1984, Runge and Gross introduced time dependent density functional theory…
The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of IB elements under the additional approximation of using pseudopotentials to treat the effects of core electrons. This…
Optical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon…
We determine and analyze the quantum phases and time delays in photoionization and photorecombination of valence 3p and 3s electrons of argon using the Kohn-Sham local density functional approach. The time-dependent local density…
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 introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…
We discuss properties of the method based on time dependent superfluid local density approximation (TDSLDA) within an application to induced fission of 240Pu and surrounding nuclei. Various issues related to accuracy of time evolution and…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The dynamic response of asymmetric nuclear matter is studied by using a Time-Dependent Local Isospin Density (TDLIDA) approximation approach. Calculations are based on a local density energy functional derived by an Auxiliary Field…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…
We discuss issues related to pairing dynamics in nuclear large amplitude collective motion. The examples of effects which are not properly described within BCS theory are presented. In the second part we review properties of TDDFT and in…