OPTICAL AND ELECTRON ENERGY LOSS SPECTRA OF LIQUID WATER: AN AB-INITIO STUDY

被引：0

作者：

Pulci, Olivia ^{[1
]}

Garbuio, Viviana ^{[1
]}

Del Sole, Rodolfo ^{[1
]}

机构：

[1] Univ Roma Tor Vergata, ETSF, CNR INFM SMC, Dept Phys, Rome, Italy

来源：

PROCEEDINGS OF THE WORKSHOP ON SYNCHROTRON RADIATION AND NANOSTRUCTURES: PAPERS IN HONOUR OF PAOLO PERFETTI | 2009年

关键词：

DENSITY-FUNCTIONAL THEORY; 1ST PRINCIPLES SIMULATIONS; ABSORPTION-SPECTRUM; GREENS-FUNCTION; SPECTROSCOPY; ULTRAVIOLET; ACCURACY; DYNAMICS; PLASMON; H2O;

D O I：

暂无

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Water is the only common substance found naturally in all three common states of matter: solid, liquid, vapor. It is transparent, tasteless, odorless and ubiquitous. It is at the basis of life. Nevertheless, many issues concerning water are still a matter of debate. In this paper, we present ab-initio calculations of the excited state properties of liquid water in the framework of density functional theory and within the many-body Green's function formalism. In particular, the optical absorption spectrum with the inclusion of excitonic effects is calculated by solving the Bethe-Salpeter equation. The applicability and the accuracy of first-principles methods are also discussed.

引用

页码：90 / 101

页数：12

共 67 条

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