Document Detail


Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation.
MedLine Citation:
PMID:  24329054     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Double, Rydberg, and charge transfer (CT) excitations have been great challenges for time-dependent density functional theory (TDDFT). Starting from an (N ± 2)-electron single-determinant reference, we investigate excitations for the N-electron system through the pairing matrix fluctuation, which contains information on two-electron addition/removal processes. We adopt the particle-particle random phase approximation (pp-RPA) and the particle-particle Tamm-Dancoff approximation (pp-TDA) to approximate the pairing matrix fluctuation and then determine excitation energies by the differences of two-electron addition/removal energies. This approach captures all types of interesting excitations: single and double excitations are described accurately, Rydberg excitations are in good agreement with experimental data and CT excitations display correct 1/R dependence. Furthermore, the pp-RPA and the pp-TDA have a computational cost similar to TDDFT and consequently are promising for practical calculations.
Authors:
Yang Yang; Helen van Aggelen; Weitao Yang
Related Documents :
6330344 - New insights in the clastic binding hypothesis for opiate-receptor interactions i: elec...
17034154 - Activation of electron-transfer reduction of oxygen by hydrogen bond formation of super...
18624564 - Response to "comment on 'resonant dissociative electron transfer of the presolvated ele...
21217694 - Suppression of electronic friction on nb films in the superconducting state.
6415814 - Heme-heme orientation and electron transfer kinetic behavior of multisite oxidation-red...
2036804 - Detection and identification of endogenous small molecules in ocular tissues by proton ...
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  139     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2013 Dec 
Date Detail:
Created Date:  2013-12-16     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  224105     Citation Subset:  IM    
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  Orbital-free bond breaking via machine learning.
Next Document:  Ensemble simulations with discrete classical dynamics.