代数图解构建/中间态表示（ADC/ISR）方法中的共振非弹性X射线散射振幅与截面

Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.

作者信息

Rehn Dirk R, Dreuw Andreas, Norman Patrick

机构信息

Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , SE-106 91 Stockholm, Sweden.

Interdisciplinary Center for Scientific Computing, University of Heidelberg , Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.

出版信息

J Chem Theory Comput. 2017 Nov 14;13(11):5552-5559. doi: 10.1021/acs.jctc.7b00636. Epub 2017 Oct 12.

DOI:10.1021/acs.jctc.7b00636

PMID:28937757

Abstract

A scheme has been derived and implemented to gain computational access to the full electronic part of the Kramers-Heisenberg-Dirac (KHD) expression for resonant and nonresonant inelastic scattering amplitudes. Our implementation of this scheme is based on the complex polarization propagator in the algebraic diagrammatic construction (ADC) framework and within its intermediate state representation (ISR). The hierarchy of the second- and third-order ADC/ISR computational schemes known as ADC(2), ADC(2)-x, and ADC(3/2) is considered, and the calculated resonant inelastic X-ray scattering (RIXS) amplitudes and transition strengths for water are in excellent agreement with recent experimental data.

摘要

已经推导并实施了一种方案，以通过计算获得用于共振和非共振非弹性散射振幅的克莱默斯-海森堡-狄拉克（KHD）表达式的完整电子部分。我们对该方案的实现基于代数图解构造（ADC）框架及其中间态表示（ISR）中的复极化传播子。考虑了被称为ADC(2)、ADC(2)-x和ADC(3/2)的二阶和三阶ADC/ISR计算方案的层次结构，并且计算得到的水的共振非弹性X射线散射（RIXS）振幅和跃迁强度与最近的实验数据非常吻合。