configuration interaction calculations
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scholarly journals Quantum Algorithm for Full Configuration Interaction Calculations without Controlled Time Evolutions

2021 ◽  
pp. 11085-11089
Author(s):  
Kenji Sugisaki ◽  
Chikako Sakai ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Quantum Algorithm ◽  
Full Configuration Interaction ◽  
Configuration Interaction Calculations

Assignment of vibrational states within configuration interaction calculations

2020 ◽  
Vol 152 (19) ◽  
pp. 194112
Author(s):  
Tina Mathea ◽  
Guntram Rauhut
Keyword(s):  
Configuration Interaction ◽  
Vibrational States ◽  
Configuration Interaction Calculations

Complex Rotated Relativistic Configuration-Interaction Calculations of 1s2l2l ' States in O5+ Ion

2020 ◽  
Vol 128 (3) ◽  
pp. 307-314 ◽  
Author(s):  
V. A. Zaytsev ◽  
I. A. Maltsev ◽  
I. I. Tupitsyn ◽  
V. M. Shabaev ◽  
V. Yu. Ivanov
Keyword(s):  
Configuration Interaction ◽  
Relativistic Configuration ◽  
Relativistic Configuration Interaction ◽  
Configuration Interaction Calculations

scholarly journals The duality of electron localization and covalency in lanthanide and actinide metallocenes

2020 ◽  
Vol 11 (10) ◽  
pp. 2796-2809 ◽  
Author(s):  
Danil E. Smiles ◽  
Enrique R. Batista ◽  
Corwin H. Booth ◽  
David L. Clark ◽  
Jason M. Keith ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
Configuration Interaction ◽  
Electron Localization ◽  
X Ray ◽  
Orbital Mixing ◽  
X Ray Absorption ◽  
Configuration Interaction Calculations

Unequivocal experimental evidence for carbon 2p and cerium 4f orbital mixing in cerocene, Ce(C8H8)2 is provided from carbon K-edge and Ce M5,4-edge X-ray absorption spectroscopies and corroborated with DFT and configuration interaction calculations.

Linear dependence in Hylleraas configuration‐interaction calculations of He atom

2019 ◽  
Vol 120 (7) ◽  
Author(s):  
Yong Zhi Zhang ◽  
Ya Chen Gao ◽  
Li Guang Jiao ◽  
Fang Liu ◽  
Yew Kam Ho
Keyword(s):  
Linear Dependence ◽  
Configuration Interaction ◽  
Configuration Interaction Calculations ◽  
He Atom
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