Rototranslational and Virial Sum Rules for Geometrical Derivatives of Second-Order Properties and Nuclear Electric Hypershieldings

Author(s):  
P. Lazzeretti ◽  
M. Defranceschi ◽  
G. Berthier
1989 ◽  
Vol 177 ◽  
Author(s):  
J. F. Marko ◽  
W. A. Curtin

ABSTRACTA nonperturbative approach to the density-functional description of phase transitions in fluids composed of anisotropic particles is presented. The theory is exact to second order in functional perturbation theory, and at higher orders satisfies all sum rules derived from density derivatives of the two-point direct correlations. We have applied this theory to orientational and translational freezing of hard ellipsoids, and we find that the description of the structure of crystalline phases is improved in comparison to the commonly used second-order theory. For the case of orientational freezing, it is found that the higher-order contributions do not modify the predictions of the second-order theory, and that accurate liquid structure appears to be the key factor leading to improved description of the nematic phase.


Author(s):  
V. Calisti ◽  
A. Lebée ◽  
A. A. Novotny ◽  
J. Sokolowski

AbstractThe multiscale elasticity model of solids with singular geometrical perturbations of microstructure is considered for the purposes, e.g., of optimum design. The homogenized linear elasticity tensors of first and second orders are considered in the framework of periodic Sobolev spaces. In particular, the sensitivity analysis of second order homogenized elasticity tensor to topological microstructural changes is performed. The derivation of the proposed sensitivities relies on the concept of topological derivative applied within a multiscale constitutive model. The microstructure is topologically perturbed by the nucleation of a small circular inclusion that allows for deriving the sensitivity in its closed form with the help of appropriate adjoint states. The resulting topological derivative is given by a sixth order tensor field over the microstructural domain, which measures how the second order homogenized elasticity tensor changes when a small circular inclusion is introduced at the microscopic level. As a result, the topological derivatives of functionals for multiscale models can be obtained and used in numerical methods of shape and topology optimization of microstructures, including synthesis and optimal design of metamaterials by taking into account the second order mechanical effects. The analysis is performed in two spatial dimensions however the results are valid in three spatial dimensions as well.


1986 ◽  
Vol 16 (2) ◽  
pp. 221-224 ◽  
Author(s):  
Donald E. Carlson ◽  
Anne Hoger

Optimization ◽  
2013 ◽  
Vol 64 (2) ◽  
pp. 389-407 ◽  
Author(s):  
L. Minchenko ◽  
A. Tarakanov

1991 ◽  
Vol 94 (1) ◽  
pp. 448-453 ◽  
Author(s):  
Paolo Lazzeretti ◽  
Massimo Malagoli ◽  
Riccardo Zanasi
Keyword(s):  

2010 ◽  
Vol 09 (01) ◽  
pp. 219-231 ◽  
Author(s):  
XIAODONG LIU ◽  
YONGQING QIU ◽  
SHILING SUN ◽  
CHUNGUANG LIU ◽  
ZHONGMIN SU

DFT B3LYP method was employed to calculate the second-order nonlinear optical (NLO) responses of the derivatives of disubstituted seven-vertex cobaltacarborane metallocenyl. The results show that cobaltacarborane metallocenyl plays a pushing/pulling role and a bridge role to transfer electron in these molecules. The five-membered ring of cyclopentadiene is more beneficial to increase second-order NLO response than the five-membered ring composed of two C atoms and three B atoms in cobaltacarborane. Moreover, the second-order NLO response is more powerful when one substituent containing electron donor group and one substituent containing electron acceptor group are located at meta position. Accordingly, among the nine models, model c2 is the optimum model with largest value of βtot. The calculation results also show that cobaltacarborane metallocenyl and ferrocene parts play the same roles to increase second-order NLO response. Thus, cobaltacarborane metallocenyl can be a promising second-order NLO material.


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