scholarly journals Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations

2019 ◽  
Vol 150 (11) ◽  
pp. 111101 ◽  
Author(s):  
J. Emiliano Deustua ◽  
Stephen H. Yuwono ◽  
Jun Shen ◽  
Piotr Piecuch
Keyword(s):  
Monte Carlo ◽  
Excited State ◽  
Monte Carlo Sampling ◽  
Equation Of Motion ◽  
Coupled Cluster

Visible-light Photoresponse of Nitrogen-doped TiO2: Excited State Studies Using Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods

2010 ◽  
Vol 1263 ◽  
Author(s):  
Niranjan Govind ◽  
Roger Rousseau ◽  
Amity Andersen ◽  
Karol Kowalski
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Experimental Findings ◽  
High Level ◽  
Cluster Methods ◽  
Compare And Contrast

AbstractTo shed light on the nature of the electronic states at play in N-doped TiO2 nanoparticles, we have performed detailed ground and excited state calculations on pure and N-doped TiO2 rutile using an embedding model. We have validated our model by comparing ground-state embedded results with those obtained from periodic DFT calculations. Our results are consistent with periodic calculations. Using this embedding model we have performed B3LYP based TDDFT calculations of the excited state spectrum. We have also studied the lowest excitations using high-level equation-of-motion coupled cluster (EOMCC) approaches involving all single and inter-band double excitations. We compare and contrast the nature of the excitations in detail for the pure and doped systems using these calculations. Our calculations indicate a lowering of the bandgap and confirm the role of the N3- states on the UV/Vis spectrum of N-doped TiO2 rutile supported by experimental findings.

Simplified methods for equation-of-motion coupled-cluster excited state calculations

1996 ◽  
Vol 248 (3-4) ◽  
pp. 189-198 ◽  
Author(s):  
Steven R. Gwaltney ◽  
Marcel Nooijen ◽  
Rodney J. Bartlett
Keyword(s):  
Excited State ◽  
Equation Of Motion ◽  
Coupled Cluster
Sign in / Sign up

Export Citation Format

Share Document