How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation-Reference-Cited by-同舟云学术

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation

Published:2020 Issue:5 Volume:22 Page:2629-2641
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nanda Kaushik D.¹²³⁴^ORCID,Vidal Marta L.⁵⁶⁷⁸^ORCID,Faber Rasmus⁵⁶⁷⁸^ORCID,Coriani Sonia⁵⁶⁷⁸^ORCID,Krylov Anna I.¹²³⁴⁹^ORCID

Affiliation:

1. Department of Chemistry

2. University of Southern California

3. Los Angeles

4. USA

5. DTU Chemistry – Department of Chemistry

6. Technical University of Denmark

7. DK-2800

8. Denmark

9. The Hamburg Centre for Ultrafast Imaging

Abstract

We present a novel approach with robust convergence of the response equations for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework.

Funder

National Science Foundation

Deutsches Elektronen-Synchrotron

Danmarks Tekniske Universitet

Det Frie Forskningsråd

H2020 Marie Skłodowska-Curie Actions

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP03688A