Density functional response approach for the linear and nonlinear electric properties of molecules

2003 ◽  
Vol 118 (24) ◽  
pp. 10861-10866 ◽  
Author(s):  
K. B. Sophy ◽  
Sourav Pal
Keyword(s):  
Functional Response ◽  
Density Functional ◽  
Electric Properties ◽  
Linear And Nonlinear

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

2010 ◽  
Vol 6 (7) ◽  
pp. 1971-1980 ◽  
Author(s):  
Ulf Ekström ◽  
Lucas Visscher ◽  
Radovan Bast ◽  
Andreas J. Thorvaldsen ◽  
Kenneth Ruud
Keyword(s):  
Functional Response ◽  
Density Functional ◽  
Automatic Differentiation ◽  
Arbitrary Order ◽  
Response Theory

scholarly journals First-Principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length

1994 ◽  
Vol 349 ◽  
Author(s):  
Andrew A. Quong ◽  
Mark R. Pederson
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Valence Electron ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Size Dependent ◽  
The Density Functional Theory ◽  
Linear And Nonlinear

ABSTRACTWe use the local-density-approximation to the density-functional theory to determine the axial polarizabilities of fullerene tubules as a function of length and winding topologies. Specifically, we present linear polarizabilities for tubules of composition C12H24, C36H24, C40H20 and C60H24. The size-dependent variation in the dipole-coupled gaps between pairs of occupied and unoccupied levels leads to enhancements in the polarizability per valence electron as the length of the tubule increases. The results are compared to recent densityfunctional based calculations of the linear and nonlinear polarizabilities for fullerene and benzene molecules.

Density-functional theory of linear and nonlinear time-dependent molecular properties

2002 ◽  
Vol 117 (21) ◽  
pp. 9630-9645 ◽  
Author(s):  
Paweł Sałek ◽  
Olav Vahtras ◽  
Trygve Helgaker ◽  
Hans Ågren
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear

REAL-TIME APPROACH TO TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY IN THE LINEAR AND NONLINEAR REGIME

2009 ◽  
Vol 08 (04) ◽  
pp. 561-574 ◽  
Author(s):  
MICHAEL MUNDT
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
High Harmonic ◽  
External Perturbation ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

The linear and nonlinear response of Si 4 and Na 4 to an external perturbation is investigated in the framework of time-dependent density-functional theory. The time-dependent Kohn–Sham equations, which are the central equations in this approach, are solved in real space and real time. A parallelized implementation to solve these nonlinear, one-particle Schrödinger equations is presented. In contrast to Na 4, Si 4 shows high-harmonic generation far beyond the cut-off predicted by the quasiclassical model and predictions for extended systems.

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