✦ LIBER ✦

Time-dependent local-density approximation in real time: Application to conjugated molecules

✍ Scribed by K. Yabana; G. F. Bertsch

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 242 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:1<55::aid-qua6>3.0.co;2-k

No coin nor oath required. For personal study only.

✦ Synopsis

The time-dependent local-density approximation TDLDA is applied to the optical response of conjugated carbon molecules in the energy range of 0᎐30 eV, with calculations given for carbon chains, polyenes, retinal, benzene, and C . The major 60 feature of the spectra, the collective ᎐ * transition, is seen at energies ranging from below 2 to 7 eV and is reproduced by the theory to a few tenths of an electron volt with a good account of systematic trends. However, there is some indication that TDLDA predicts too much fragmentation of the strength function in large molecules. Transition strengths are reproduced with a typical accuracy of 20%. The theory also predicts a broad absorption peak in the range of 15᎐25 eV, and this feature agrees with experiment in the Ž . one case where quantitative data is available benzene .

📜 SIMILAR VOLUMES

Response of finite many-electron systems

Response of finite many-electron systems beyond the time-dependent local density approximation: Application to small metal clusters

✍ J. M. Pacheco; W. Ekardt 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 995 KB

Time-dependent variational principle for

Time-dependent variational principle for nonlinear Hamiltonians and its application to molecules in the liquid phase

✍ R. Cammi; J. Tomasi 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 784 KB

The formulation of the time-dependent Frenkel variational principle for Hamiltonians containing a term depending on the wave function is here considered. Starting from the basic principles, it is shown that it requires the introduction of a related functional, 3', which, for the systems we are consi

Towards excitation energies and (hyper)p

Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory

✍ S. J. A. van Gisbergen; C. Fonseca Guerra; E. J. Baerends 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB 👁 2 views

We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene chains and to three-dimensional water clusters show t

Time-dependent density-functional theory

Time-dependent density-functional theory with optimized effective potential and self-interaction correction: Application to the study of coherent control of multiple high-order harmonic generation of He atoms in mixed laser fields

✍ Xiao-Min Tong; Shih-I Chu 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 263 KB 👁 2 views

We present a time-dependent density-functional theory TDDFT with ## Ž . Ž . optimized effective potential OEP and self-interaction correction SIC for nonperturbative treatment of multiphoton and nonlinear optical processes of manyelectron systems in intense laser fields. The resulting TDOEPrKLI-SI