A near-linear scaling equation of motion coupled cluster method for ionized states

2018 ◽  
Vol 148 (24) ◽  
pp. 244101 ◽  
Author(s):  
Achintya Kumar Dutta ◽  
Masaaki Saitow ◽  
Christoph Riplinger ◽  
Frank Neese ◽  
Róbert Izsák
Keyword(s):  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Coupled Cluster Method ◽  
Scaling Equation

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>

scholarly journals Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states

2020 ◽  
Vol 152 (10) ◽  
pp. 104302
Author(s):  
Himadri Pathak ◽  
Sudip Sasmal ◽  
Kaushik Talukdar ◽  
Malaya K. Nayak ◽  
Nayana Vaval ◽  
...  
Keyword(s):  
Equation Of Motion ◽  
Double Ionization ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

Linear scaling coupled cluster method with correlation energy based error control

2010 ◽  
Vol 133 (1) ◽  
pp. 014107 ◽  
Author(s):  
Marcin Ziółkowski ◽  
Branislav Jansík ◽  
Thomas Kjærgaard ◽  
Poul Jørgensen
Keyword(s):  
Error Control ◽  
Correlation Energy ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Coupled Cluster Method
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