Optical Properties of Polymers by TDDFT

MRS Advances ◽  
2016 ◽  
Vol 1 (24) ◽  
pp. 1773-1777
Author(s):  
Nobuhiko Akino ◽  
Yasunari Zempo
Keyword(s):  
Optical Properties ◽  
Solid State ◽  
Optical Property ◽  
Real Time ◽  
Gas Phase ◽  
Polymer Chain ◽  
Real Space ◽  
Aggregate Model ◽  
Chain Interaction

ABSTRACTTDDFT in real-space and real-time approach has been applied to study the optical property of poly(9,9'-dioctyl-fluorene) in the gas phase and in the solid state in order to clarify the effect of aggregation on the spectrum. We show that the spectrum of polymer chain is basically the same in linear and helical shape when it is in the gas phase, however, in solid state phase, the spectrum of aligned aggregate model is different from the spectrum sum of its constituent single chains, suggesting the existence of inter-chain interaction and its effect on the spectrum.

scholarly journals Real-space and Real-time TDDFT Analysis for Optical Properties of 11-cis Retinal

2016 ◽  
Vol 14 (6) ◽  
pp. 203-205
Author(s):  
Shiho TANAKA ◽  
Mitsuki TOOGOSHI ◽  
Yasunari ZEMPO
Keyword(s):  
Optical Properties ◽  
Real Time ◽  
Real Space

ChemInform Abstract: Gas Phase to Solid State Evolution of the Electronic and Optical Properties of Conjugated Chains: A Theoretical Investigation

ChemInform ◽  
2001 ◽  
Vol 32 (15) ◽  
pp. no-no
Author(s):  
Jerome Cornil ◽  
Donizetti A. Dos Santos ◽  
David Beljonne ◽  
Zhigang Shuai ◽  
Jean-Luc Bredas
Keyword(s):  
Optical Properties ◽  
Solid State ◽  
Gas Phase ◽  
Theoretical Investigation ◽  
Electronic And Optical Properties ◽  
State Evolution

NCImilano: an electron-density-based code for the study of noncovalent interactions

2013 ◽  
Vol 46 (5) ◽  
pp. 1513-1517 ◽  
Author(s):  
Gabriele Saleh ◽  
Leonardo Lo Presti ◽  
Carlo Gatti ◽  
Davide Ceresoli
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Noncovalent Interactions ◽  
Real Space ◽  
Quantum Mechanical ◽  
Solid State Electron ◽  
X Ray ◽  
Reduced Density Gradient ◽  
Reduced Density ◽  
First Time

NCImilano, a Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions, is presented. This code has been specifically designed for the X-ray charge density community, as it can deal with both gas-phase and solid-state electron densities as evaluated by popular multipolar (XD2006) and Gaussian-based quantum mechanical (Gaussian03/09,CRYSTAL) computational platforms. Moreover, it implements for the first time the possibility of plotting energy densities over RDG isosurfaces.

Quantum optics with nitrogen-vacancy centres in diamond

2017 ◽  
Author(s):  
Yiwen Chu ◽  
Mikhail D. Lukin
Keyword(s):  
Optical Properties ◽  
Quantum Information ◽  
Solid State ◽  
Quantum Optics ◽  
Quantum States ◽  
Nitrogen Vacancy ◽  
Common Theme ◽  
External Effects ◽  
Promising Candidate ◽  
Optical Photons

A common theme in the implementation of quantum technologies involves addressing the seemingly contradictory needs for controllability and isolation from external effects. Undesirable effects of the environment must be minimized, while at the same time techniques and tools must be developed that enable interaction with the system in a controllable and well-defined manner. This chapter addresses several aspects of this theme with regard to a particularly promising candidate for developing applications in both metrology and quantum information, namely the nitrogen-vacancy (NV) centre in diamond. The chapter describes how the quantum states of NV centres can be manipulated, probed, and efficiently coupled with optical photons. It also discusses ways of tackling the challenges of controlling the optical properties of these emitters inside a complex solid state environment.

scholarly journals Current Trends in Random Walks on Random Lattices

Mathematics ◽  
2021 ◽  
Vol 9 (10) ◽  
pp. 1148
Author(s):  
Jewgeni H. Dshalalow ◽  
Ryan T. White
Keyword(s):  
Random Walk ◽  
Random Walks ◽  
Real Time ◽  
Real Space ◽  
Historical Background ◽  
Escape Time ◽  
The Real ◽  
Current Trends ◽  
One Step ◽  
Time Position

In a classical random walk model, a walker moves through a deterministic d-dimensional integer lattice in one step at a time, without drifting in any direction. In a more advanced setting, a walker randomly moves over a randomly configured (non equidistant) lattice jumping a random number of steps. In some further variants, there is a limited access walker’s moves. That is, the walker’s movements are not available in real time. Instead, the observations are limited to some random epochs resulting in a delayed information about the real-time position of the walker, its escape time, and location outside a bounded subset of the real space. In this case we target the virtual first passage (or escape) time. Thus, unlike standard random walk problems, rather than crossing the boundary, we deal with the walker’s escape location arbitrarily distant from the boundary. In this paper, we give a short historical background on random walk, discuss various directions in the development of random walk theory, and survey most of our results obtained in the last 25–30 years, including the very recent ones dated 2020–21. Among different applications of such random walks, we discuss stock markets, stochastic networks, games, and queueing.

scholarly journals Numerical Simulation on Spatial-Frequency Domain Imaging for Estimating Optical Absorption and Scattering Properties of Two-Layered Horticultural Products

2021 ◽  
Vol 11 (2) ◽  
pp. 617
Author(s):  
Dong Hu ◽  
Yuping Huang ◽  
Qiang Zhang ◽  
Lijian Yao ◽  
Zidong Yang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Property ◽  
Optical Absorption ◽  
Spatial Frequency ◽  
Estimation Accuracy ◽  
Property Estimation ◽  
Spatial Frequencies ◽  
Stepwise Method ◽  
Horticultural Products ◽  
Layered Samples

Spatial-frequency domain imaging (SFDI) is a wide-field, noncontact, and label-free imaging modality that is currently being explored as a new means for estimating optical absorption and scattering properties of two-layered turbid materials. The accuracy of SFDI for optical property estimation, however, depends on light transfer model and inverse algorithm. This study was therefore aimed at providing theoretical analyses of the diffusion model and inverse algorithm through numerical simulation, so as to evaluate the potential for estimating optical absorption and reduced scattering coefficients of two-layered horticultural products. The effect of varying optical properties on reflectance prediction was first simulated, which indicated that there is good separation in diffuse reflectance over a large range of spatial frequencies for different reduced scattering values in the top layer, whereas there is less separation in diffuse reflectance for different values of absorption in the top layer, and even less separation for optical properties in the bottom layer. To implement the nonlinear least-square method for extracting the optical properties of two-layered samples from Monte Carlo-generated reflectance, five curve fitting strategies with different constrained parameters were conducted and compared. The results confirmed that estimation accuracy improved as fewer variables were to be estimated each time. A stepwise method was thus suggested for estimating optical properties of two-layered samples. Four factors influencing optical property estimation of the top layer, which is the basis for accurately implementing the stepwise method, were investigated by generating absolute error contour maps. Finally, the relationship between light penetration depth and spatial frequency was studied. The results showed that penetration depth decreased with the increased spatial frequency and also optical properties, suggesting that appropriate selection of spatial frequencies for a stepwise method to estimate optical properties from two-layered samples provides potential for estimation accuracy improvement. This work lays a foundation for improving optical property estimation of two-layered horticultural products using SFDI.

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