Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

被引：41

作者：

Myhre, Rolf H. ^{[1
,3
,4
]}

Coriani, Sonia ^{[2
,5
]}

Koch, Henrik ^{[1
,3
,4
]}

机构：

[1] Norwegian Univ Sci & Technol NTNU, Dept Chem, N-7491 Trondheim, Norway

[2] Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34127 Trieste, Italy

[3] Stanford Univ, Dept Chem, Stanford, CA 94305 USA

[4] Stanford Univ, PULSE Inst, Stanford, CA 94305 USA

[5] Univ Aarhus, Aarhus Inst Avanced Studies, DK-8000 Aarhus C, Denmark

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2016年 / 12卷 / 06期

关键词：

DIAGRAMMATIC CONSTRUCTION SCHEME; PHYSICAL-PROPERTIES; SHELL MOLECULES; EXCITED-STATES; SPECTRA; APPROXIMATION; EXCITATIONS; PHASE;

D O I：

10.1021/acs.jctc.6b00216

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：

Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high energy valence-excited states. However, their-locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization-tool to analyze the excitations using the difference between the-ground-state and excited-state electron densities.

引用

页码：2633 / 2643

页数：11

共 61 条

[1] The Dalton quantum chemistry program system [J].

Aidas, Kestutis ;

Angeli, Celestino ;

Bak, Keld L. ;

Bakken, Vebjorn ;

Bast, Radovan ;

Boman, Linus ;

Christiansen, Ove ;

Cimiraglia, Renzo ;

Coriani, Sonia ;

Dahle, Pal ;

Dalskov, Erik K. ;

Ekstrom, Ulf ;

Enevoldsen, Thomas ;

Eriksen, Janus J. ;

Ettenhuber, Patrick ;

Fernandez, Berta ;

Ferrighi, Lara ;

Fliegl, Heike ;

Frediani, Luca ;

Hald, Kasper ;

Halkier, Asger ;

Hattig, Christof ;

Heiberg, Hanne ;

Helgaker, Trygve ;

Hennum, Alf Christian ;

Hettema, Hinne ;

Hjertenaes, Eirik ;

Host, Stinne ;

Hoyvik, Ida-Marie ;

Iozzi, Maria Francesca ;

Jansik, Branislav ;

Jensen, Hans Jorgen Aa. ;

Jonsson, Dan ;

Jorgensen, Poul ;

Kauczor, Joanna ;

Kirpekar, Sheela ;

Kjrgaard, Thomas ;

Klopper, Wim ;

Knecht, Stefan ;

Kobayashi, Rika ;

Koch, Henrik ;

Kongsted, Jacob ;

Krapp, Andreas ;

Kristensen, Kasper ;

Ligabue, Andrea ;

Lutnaes, Ola B. ;

Melo, Juan I. ;

Mikkelsen, Kurt V. ;

Myhre, Rolf H. ;

Neiss, Christian .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2014, 4 (03) :269-284

[2] Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure [J].

Ankudinov, AL ;

Ravel, B ;

Rehr, JJ ;

Conradson, SD .

PHYSICAL REVIEW B, 1998, 58 (12) :7565-7576

[3]

[Anonymous], PUBCH COMP DAT

[4]

[Anonymous], J CHEM PHYS

[5]

[Anonymous], 2015, DALTON MOL ELECT STR

[6] SELF-CONSISTENT-FIELD WAVE FUNCTIONS FOR HOLE STATES OF SOME NE-LIKE AND AR-LIKE IONS [J].

BAGUS, PS .

PHYSICAL REVIEW, 1965, 139 (3A) :A619-&

[7] Time-dependent density functional theory calculations of the spectroscopy of core electrons [J].

Besley, Nicholas A. ;

Asmuruf, Frans A. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (38) :12024-12039

[8] MANY-BODY THEORY OF CORE HOLES [J].

CEDERBAUM, LS ;

DOMCKE, W ;

SCHIRMER, J .

PHYSICAL REVIEW A, 1980, 22 (01) :206-222

[9] THE 2ND-ORDER APPROXIMATE COUPLED-CLUSTER SINGLES AND DOUBLES MODEL CC2 [J].

CHRISTIANSEN, O ;

KOCH, H ;

JORGENSEN, P .

CHEMICAL PHYSICS LETTERS, 1995, 243 (5-6) :409-418

[10]

Christiansen O, 1998, INT J QUANTUM CHEM, V68, P1, DOI 10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO

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