Quadratic response functions in the time-dependent four-component Hartree-Fock approximation

2004 ◽  
Vol 121 (13) ◽  
pp. 6145-6154 ◽  
Author(s):  
Patrick Norman ◽  
Hans Jørgen Aa. Jensen
Keyword(s):  
Time Dependent ◽  
Response Functions ◽  
Hartree Fock ◽  
Quadratic Response

Diagrammatic analysis of nonlinear response properties in time-dependent Hartree–Fock theory

1992 ◽  
Vol 70 (2) ◽  
pp. 677-685 ◽  
Author(s):  
Hideo Sekino
Keyword(s):  
Lower Order ◽  
Nonlinear Response ◽  
Time Dependent ◽  
Response Property ◽  
Coupling Term ◽  
Response Properties ◽  
First Order ◽  
Hartree Fock ◽  
Quadratic Response ◽  
Diagrammatic Analysis

Nonlinear response properties in Time-Dependent Hartree–Fock (TDHF) theory are analyzed by diagrammatic techniques and compared with the expression in propagator theory. The term that ensures that the quadratic response function is correct through first order in electron correlation emerges in the coupling term between lower order TDHF amplitudes and causes a violation of particle–hole pair conservation. It is shown diagrammatically that the dynamic hyperpolarizabilities can be expressed by lower order solutions in accordance with the 2n + 1 rule. Keywords: nonlinear response property, TDHF, diagrammatic

scholarly journals Theoretical and experimental comparative studies of nonlinear optical properties for selected melaminium compounds

2010 ◽  
Vol 8 (6) ◽  
pp. 1192-1202 ◽  
Author(s):  
Marek Drozd ◽  
Mariusz Marchewka
Keyword(s):  
Optical Properties ◽  
Acetic Acid ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
X Ray ◽  
Hartree Fock ◽  
Optical Applications ◽  
Experimental Values ◽  
Nonlinear Optical Applications ◽  
Theoretical Results

AbstractThe bis(melaminium) sulphate dihydrate, 2,4,6-triamine-1,3,5-triazin-1,3-ium tartrate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium hydrogenphthalate, 2,4,6-triamine-1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium bis(selenate) trihydrate, melaminium diperchlorate hydrate, melaminium bis(trichloroacetate) monohydrate and melaminium bis(4-hydroxybenzenesulphonate) dihydrate were discovered recently as perspective materials for nonlinear optical applications. On the basis of X-ray structures for eight melaminium compounds the time dependent Hartree Fock (TDHF) method was used for calculation of the polarizability, and first and second hyperpolarizability. Detailed directional studies of calculated hyperpolarizability for all investigated melaminium compounds are shown. The theoretical results are compared with experimental values of β.

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