scholarly journals Time-dependent optimized coupled-cluster method for multielectron dynamics. IV. Approximate consideration of the triple excitation amplitudes

2021 ◽  
Vol 154 (23) ◽  
pp. 234104
Author(s):  
Himadri Pathak ◽  
Takeshi Sato ◽  
Kenichi L. Ishikawa
Keyword(s):  
Time Dependent ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Triple Excitation

scholarly journals Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

2018 ◽  
Vol 148 (5) ◽  
pp. 051101 ◽  
Author(s):  
Takeshi Sato ◽  
Himadri Pathak ◽  
Yuki Orimo ◽  
Kenichi L. Ishikawa
Keyword(s):  
Time Dependent ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Communication Time

scholarly journals Time-dependent coupled-cluster method for atomic nuclei

2012 ◽  
Vol 86 (1) ◽  
Author(s):  
D. A. Pigg ◽  
G. Hagen ◽  
H. Nam ◽  
T. Papenbrock
Keyword(s):  
Time Dependent ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Atomic Nuclei

The relativistic coupled-cluster method: transition energies of bismuth and eka-bismuth

1998 ◽  
Vol 94 (1) ◽  
pp. 181-187 ◽  
Author(s):  
EPHRAIM ELIAV ◽  
UZI KALDOR ◽  
YASUYUKI ISHIKAWA
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Transition Energies

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

Sign in / Sign up

Export Citation Format

Share Document