Local time-correlation approach for calculations of x-ray spectra

被引：15

作者：

Lee, A. J. ^{[1
]}

Vila, F. D. ^{[1
]}

Rehr, J. J. ^{[1
]}

机构：

[1] Univ Washington, Dept Phys, Seattle, WA 98195 USA

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 11期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; ABSORPTION FINE-STRUCTURE; ELECTRONIC-STRUCTURE; REAL-SPACE; EMISSION; METALS; EDGE; APPROXIMATION; SINGULARITIES; MOLECULES;

D O I：

10.1103/PhysRevB.86.115107

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a local time-correlation function method for real-time calculations of core level x-ray spectra (RTXS). The approach is implemented in a local orbital basis using a Crank-Nicolson time-evolution algorithm applied to an extension of the SIESTA code, together with projector augmentedwave (PAW) atomic transition matrix elements. Our RTXS is formally equivalent to Delta SCF (Delta self consistent field) Fermi's golden rule calculations with a screened core-hole and an effective independent particle approximation. Illustrative calculations are presented for several molecular and condensed matter systems and found to be in good agreement with experiment. The method can also be advantageous compared to conventional frequency-space methods.

引用

页数：8

共 37 条

[1] Real-space, real-time method for the dielectric function [J].