期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 11, 页码 5552-5559出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00636
关键词
-
资金
- Knut and Alice Wallenberg Foundation [KAW-2013.0020]
- Swedish Research Council [621-2014-4646]
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.
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