Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

2013 ◽  
Vol 88 (11) ◽  
Author(s):  
Wei Chen ◽  
Alfredo Pasquarello
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Energy Levels ◽  
Hybrid Density Functional Theory ◽  
Many Body ◽  
Functional Theory ◽  
Defect Energy ◽  
Many Body Perturbation Theory ◽  
Hybrid Density Functional

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

2014 ◽  
Vol 26 (36) ◽  
pp. 363202 ◽  
Author(s):  
Andris Gulans ◽  
Stefan Kontur ◽  
Christian Meisenbichler ◽  
Dmitrii Nabok ◽  
Pasquale Pavone ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Full Potential ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

scholarly journals Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: GW-BSE Approaches

Nanomaterials ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 2293
Author(s):  
Nguyet N. T. Pham ◽  
Seong Hun Han ◽  
Jong S. Park ◽  
Seung Geol Lee
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Many Body Perturbation Theory ◽  
Dependent Density

Organic-molecule fluorophores with emission wavelengths in the second near-infrared window (NIR-II, 1000–1700 nm) have attracted substantial attention in the life sciences and in biomedical applications because of their excellent resolution and sensitivity. However, adequate theoretical levels to provide efficient and accurate estimations of the optical and electronic properties of organic NIR-II fluorophores are lacking. The standard approach for these calculations has been time-dependent density functional theory (TDDFT). However, the size and large excitonic energies of these compounds pose challenges with respect to computational cost and time. In this study, we used the GW approximation combined with the Bethe-Salpeter equation (GW-BSE) implemented in many-body perturbation theory approaches based on density functional theory. This method was used to perform calculations of the excited states of two NIR molecular fluorophores (BTC980 and BTC1070), going beyond TDDFT. In this study, the optical absorption spectra and frontier molecular orbitals of these compounds were compared using TDDFT and GW-BSE calculations. The GW-BSE estimates showed excellent agreement with previously reported experimental results.

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