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.
REFERENCES
1.
Y.
Liang
, J.
Vinson
, S.
Pemmaraju
, W. S.
Drisdell
, E. L.
Shirley
, and D.
Prendergast
, Phys. Rev. Lett.
118
, 096402
(2017
).2.
Y.
Liang
and D.
Prendergast
, Phys. Rev. B
100
, 075121
(2019
).3.
A. J.
Lee
, F. D.
Vila
, and J. J.
Rehr
, Phys. Rev. B
86
, 115107
(2012
).4.
G. F.
Bertsch
and A. J.
Lee
, Phys. Rev. B
89
, 075135
(2014
).5.
J. J.
Rehr
, J. J.
Kas
, M. P.
Prange
, A. P.
Sorini
, Y.
Takimoto
, and F.
Vila
, C. R. Phys.
10
, 548
(2009
).6.
B.
Peng
and K.
Kowalski
, Phys. Rev. A
94
, 062512
(2016
).7.
B.
Peng
and K.
Kowalski
, J. Chem. Theory Comput.
14
, 4335
(2018
).8.
A. F.
White
and G. K.-L.
Chan
, J. Chem. Theory Comput.
14
, 5690
(2018
).9.
L. N.
Koulias
, D. B.
Williams-Young
, D. R.
Nascimento
, A. E.
DePrince
III, and X.
Li
, J. Chem. Theory Comput.
15
, 6617
(2019
).10.
J.
Arponen
, Ann. Phys.
151
, 311
(1983
).11.
S.
Kvaal
, J. Chem. Phys.
136
, 194109
(2012
).12.
T. B.
Pedersen
and S.
Kvaal
, J. Chem. Phys.
150
, 144106
(2019
).13.
D. R.
Nascimento
and A. E.
DePrince
III, J. Phys. Chem. Lett.
8
, 2951
(2017
).14.
D. R.
Nascimento
and A. E.
DePrince
III, J. Chem. Theory Comput.
12
, 5834
(2016
).15.
D. R.
Nascimento
and A. E.
DePrince
III, J. Chem. Phys.
151
, 204107
(2019
).16.
D. A.
Pigg
, G.
Hagen
, H.
Nam
, and T.
Papenbrock
, Phys. Rev. C
86
, 014308
(2012
).17.
T.
Sato
, H.
Pathak
, Y.
Orimo
, and K. L.
Ishikawa
, J. Chem. Phys.
148
, 051101
(2018
).18.
N. A.
Besley
, Chem. Phys. Lett.
542
, 42
(2012
).19.
L.
Hedin
, J. Phys.: Condens. Matter
11
, R489
(1999
).20.
J. S.
Zhou
, J. J.
Kas
, L.
Sponza
, I.
Reshetnyak
, M.
Guzzo
, C.
Giorgetti
, M.
Gatti
, F.
Sottile
, J. J.
Rehr
, and L.
Reining
, J. Chem. Phys.
143
, 184109
(2015
).21.
J.
McClain
, J.
Lischner
, T.
Watson
, D. A.
Matthews
, E.
Ronca
, S. G.
Louie
, T. C.
Berkelbach
, and G. K.-L.
Chan
, Phys. Rev. B
93
, 235139
(2016
).22.
P.
Nozières
and C. T.
De Dominicis
, Phys. Rev.
178
, 1097
(1969
).23.
P.
Nozières
and M.
Combescot
, J. Physique
32
, 11
(1971
).24.
G. D.
Mahan
, Phys. Rev.
163
, 612
(1967
).25.
K.
Schönhammer
and O.
Gunnarsson
, Phys. Rev. B
18
, 6606
(1978
).26.
27.
28.
D. C.
Langreth
, Phys. Rev.
182
, 973
(1969
).29.
V.
Grebennikov
, Y.
Babanov
, and O.
Sokolov
, Phys. Status Solidi (b)
79
, 423
(1977
).30.
T.
Privalov
, F.
Gel’mukhanov
, and H.
Ågren
, Phys. Rev. B
64
, 165115
(2001
).31.
U.
von Barth
and G.
Grossmann
, Phys. Rev. B
25
, 5150
(1982
).32.
33.
R.
Sankari
, M.
Ehara
, H.
Nakatsuji
, A.
De Fanis
, H.
Aksela
, S. L.
Sorensen
, M. N.
Piancastelli
, E.
Kukk
, and K.
Ueda
, Chem. Phys. Lett.
422
, 51
(2006
).34.
A.
Křepelová
, J.
Newberg
, T.
Huthwelker
, H.
Bluhm
, and M.
Ammann
, Phys. Chem. Chem. Phys.
12
, 8870
(2010
).35.
A. R.
Hoy
and P. R.
Bunker
, J. Mol. Spectrosc.
74
, 1
(1979
).36.
R. A.
Kendall
, T. H.
Dunning
, and R. J.
Harrison
, J. Chem. Phys.
96
, 6796
(1992
).37.
J. J.
Rehr
, E. A.
Stern
, R. L.
Martin
, and E. R.
Davidson
, Phys. Rev. B
17
, 560
(1978
).38.
L.
Triguero
, L. G. M.
Pettersson
, and H.
Ågren
, J. Phys. Chem. A
102
, 10599
(1998
).39.
A. D.
Becke
, Phys. Rev. A
38
, 3098
(1988
).40.
J. P.
Perdew
and W.
Yue
, Phys. Rev. B
33
, 8800
(1986
).41.
D. C.
Langreth
, Phys. Rev. B
1
, 471
(1970
).42.
J. J.
Kas
and J. J.
Rehr
, Phys. Rev. Lett.
119
, 176403
(2017
).43.
F. D.
Vila
, J. J.
Rehr
, J. J.
Kas
, B.
Peng
, and K.
Kowalski
, UW Preprint (2020
).© 2020 Author(s).
2020
Author(s)
You do not currently have access to this content.
