Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra

被引:36
作者
Rehr, J. J. [1 ]
Vila, F. D. [1 ]
Kas, J. J. [1 ]
Hirshberg, N. Y. [1 ]
Kowalski, K. [2 ]
Peng, B. [2 ]
机构
[1] Univ Washington, Dept Phys, Seattle, WA 98195 USA
[2] Pacific Northwest Natl Lab, Phys Sci Div, K8-91,POB 999, Richland, WA 99352 USA
关键词
EXCHANGE-ENERGY; ABSORPTION; EMISSION; SINGULARITIES; METALS; RELAXATION;
D O I
10.1063/5.0004865
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a combined equation of motion coupled-cluster cumulant Green's function approach for calculating and understanding intrinsic inelastic losses in core level x-ray absorption spectra (XAS) and x-ray photoemission spectra. The method is based on a factorization of the transition amplitude in the time domain, which leads to a convolution of an effective one-body absorption spectrum and the core-hole spectral function. The spectral function characterizes intrinsic losses in terms of shake-up excitations and satellites using a cumulant representation of the core-hole Green's function that simplifies the interpretation. The one-body spectrum also includes orthogonality corrections that enhance the XAS at the edge.
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页数:5
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共 43 条
[2]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[3]   Time-dependent mean-field theory for x-ray near-edge spectroscopy [J].
Bertsch, G. F. ;
Lee, A. J. .
PHYSICAL REVIEW B, 2014, 89 (07)
[4]   Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water [J].
Besley, Nicholas A. .
CHEMICAL PHYSICS LETTERS, 2012, 542 :42-46
[5]  
FRIEDEL J, 1969, COMMENTS SOLID STATE, V2, P21
[6]   EXTRA-ATOMIC RELAXATION AND X-RAY-SPECTRA OF NARROW-BAND METALS .1. FORMALISM [J].
GREBENNIKOV, VI ;
BABANOV, YA ;
SOKOLOV, OB .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1977, 79 (02) :423-432
[7]   On correlation effects in electron spectroscopies and the GW approximation [J].
Hedin, L .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (42) :R489-R528
[8]   PRECISE SOLUTION OF THE ROTATION BENDING SCHRODINGER EQUATION FOR A TRIATOMIC MOLECULE WITH APPLICATION TO THE WATER MOLECULE [J].
HOY, AR ;
BUNKER, PR .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 74 (01) :1-8
[9]   Finite Temperature Green's Function Approach for Excited State and Thermodynamic Properties of Cool to Warm Dense Matter [J].
Kas, J. J. ;
Rehr, J. J. .
PHYSICAL REVIEW LETTERS, 2017, 119 (17)
[10]   ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC BASIS-SETS AND WAVE-FUNCTIONS [J].
KENDALL, RA ;
DUNNING, TH ;
HARRISON, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6796-6806