scholarly journals Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation

2015 ◽  
pp. 1-60 ◽  
Author(s):  
Mark E. Casida ◽  
Miquel Huix-Rotllant
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Adiabatic Approximation ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Td Dft ◽  
Many Body Perturbation Theory ◽  
Dependent Density

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.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

EXCHANGE–CORRELATION KERNEL IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY DERIVED FROM MANY-BODY THEORY

2004 ◽  
Vol 18 (07) ◽  
pp. 1055-1067 ◽  
Author(s):  
K. KARLSSON ◽  
F. ARYASETIAWAN
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Density Functional ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
Many Body Theory ◽  
Dependent Density

We derive a simplified Bethe–Salpeter equation for calculating optical absorption based on the assumption of a local electron–hole interaction. The original four-point equation for the kernel is reduced to a two-point one. A connection to the exchange–correlation kernel in time-dependent density functional theory can be established. The resulting fxc is found to be -W/2 where W contains only the short-range (local) part of the Coulomb screened interaction. This simple approximation was successfully applied to optical absorption spectra of some excitonic crystals, reproducing not only the continuum excitons but also the bound ones.

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