Calculations of Nonlinear Optical Properties for the Solid State

Champagne, Benoı̂t; Bishop, David M.

doi:10.1002/0471428019.ch2

Cited by 93 publications

(139 citation statements)

References 3 publications

Supporting

Mentioning

136

Contrasting

Order By: Relevance

“…The values of χ (2) 112 and χ (2) 222 are 170.3 and 40.2 pm/V, respectively for MP2 method which is almost in perfect agreement with experiment. The enhancement of χ (1) brings also overestimations of the experimental refractive indices (Fig. 2).…”

Section: Nonlinear Optical Propertiesmentioning

confidence: 93%

“…In turn for NPP when using neutron crystal data, underestimation of the order of 40% was obtained. When using the optimized geometry, in turn, both χ (1) and χ (2) tensor values are enhanced. The values of χ (2) 112 and χ (2) 222 are 170.3 and 40.2 pm/V, respectively for MP2 method which is almost in perfect agreement with experiment.…”

Section: Nonlinear Optical Propertiesmentioning

confidence: 99%

“…The engineering of the molecular "building blocks" is controlled by both computational and organic chemistry. Structure investigation with X-ray or neutron diffraction experiments for obtaining the crystal phases reveal the packing of molecules in the 3D lattice and enables one to use computer simulations to predict the macroscopic electric properties [1]. In the case of molecular crystals there are two main approaches.…”

Section: Introductionmentioning

confidence: 99%

“…An example of the Bloch functions application in a coupled perturbed HartreeFock/Kohn-Sham (CPHF/CPKS) procedure is provided by CRYSTAL14 code from University of Turin [2]. An alternative approach starts from the molecular properties and considers intermolecular dipole-dipole interactions between (hyper)polarizabilities to construct macroscopic response χ (1) and χ (2) [3][4][5]. Indeed, it was proved that these properties are not the same as for molecules in gas phase/vacuum.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Theoretical modeling of the linear and nonlinear optical properties of organic crystals within the rigorous local field theory (RLFT)

Seidler

Stadnicka

Champagne

2015

AIP Conference Proceedings

View full text Add to dashboard Cite

Abstract. This contribution summarizes our current findings in the field of calculating and predicting the linear and second-order nonlinear electric susceptibility tensor components of organic crystals. The methodology used for this purpose is based on a combination of the electrostatic interaction scheme developed by Munn and his coworkers (RLFT) with high-level electronic structure calculations. We compare the results of calculations with available experimental data for several examples of molecular crystals. We show the quality of the final results is influenced by i) the chromophore geometry, ii) the method used for molecular properties calculations and iii) the partitioning scheme used. In conclusion we summarize further plans to improve the reliability and predictability of the method.

show abstract

Section: Nonlinear Optical Propertiesmentioning

confidence: 93%

Section: Nonlinear Optical Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical modeling of the linear and nonlinear optical properties of organic crystals within the rigorous local field theory (RLFT)

Seidler

Stadnicka

Champagne

2015

AIP Conference Proceedings

View full text Add to dashboard Cite

show abstract

“…A large part of the primary molecular events in chemical processes takes place in liquid solutions, or in more complex environments, and from a QM perspective the effects of the environment may be usefully expressed in terms of the effect of the solvent on the QM molecular response functions [16][17][18][19][20][21][22][23][24] of molecular systems involved.…”

Section: Prefacementioning

confidence: 99%