scholarly journals Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

2009 ◽  
Vol 80 (15) ◽  
Author(s):  
Luis G. G. V. Dias da Silva ◽  
Murilo L. Tiago ◽  
Sergio E. Ulloa ◽  
Fernando A. Reboredo ◽  
Elbio Dagotto
Keyword(s):  
Electronic Structure ◽  
Many Body ◽  
Cobalt Porphyrin

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

scholarly journals Automatic code generation for many-body electronic structure methods: the tensor contraction engine‡‡

2006 ◽  
Vol 104 (2) ◽  
pp. 211-228 ◽  
Author(s):  
Alexander A. Auer ◽  
Gerald Baumgartner ◽  
David E. Bernholdt ◽  
Alina Bibireata ◽  
Venkatesh Choppella ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Code Generation ◽  
Automatic Code Generation ◽  
Many Body ◽  
Electronic Structure Methods ◽  
Tensor Contraction ◽  
Automatic Code

Many-Body Effects in the Electronic Structure of Topological Insulators

2015 ◽  
pp. 161-189
Author(s):  
Irene Aguilera ◽  
Ilya A. Nechaev ◽  
Christoph Friedrich ◽  
Stefan Blügel ◽  
Evgueni V. Chulkov
Keyword(s):  
Electronic Structure ◽  
Topological Insulators ◽  
Many Body ◽  
Many Body Effects
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