scholarly journals AN EDGE-SPECIFIC SCHEME FOR EQUATION-OF-MOTION COUPLED-CLUSTER CALCULATIONS OF X-RAY ABSORPTION SPECTRA

2020 ◽  
Author(s):  
Xuechen Zheng ◽  
Lan Cheng
Keyword(s):  
Absorption Spectra ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
X Ray ◽  
Cluster Calculations ◽  
Specific Scheme ◽  
X Ray Absorption ◽  
Coupled Cluster Calculations

scholarly journals Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

2019 ◽  
Vol 151 (6) ◽  
pp. 064107 ◽  
Author(s):  
Federica Frati ◽  
Frank de Groot ◽  
Javier Cerezo ◽  
Fabrizio Santoro ◽  
Lan Cheng ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Coupled Cluster ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19447-19457 ◽  
Author(s):  
Maxim V. Ivanov ◽  
Felix H. Bangerter ◽  
Anna I. Krylov
Keyword(s):  
Rational Design ◽  
Information Science ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Quantum Information Science ◽  
Cold Molecules ◽  
Cluster Calculations ◽  
New Sensors ◽  
New Phenomena ◽  
Coupled Cluster Calculations

Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena.

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