Polarization of one-dimensional periodic systems in a static electric field: Sawtooth potential treatment revisited

Kirtman, Bernard; Ferrero, Mauro; Rérat, Michel; Springborg, Michael

doi:doi:10.1063/1.3185727

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Can short-range hybrids describe long-range-dependent properties?

Long-range-corrected hybrids, which incorporate all of the long-range exact exchange interaction, improve performance for a host of molecular properties. The long-range portion of exact exchange is both computationally and formally problematic in solids, and screened hybrids therefore eliminate it. While screened hybrids give similar results to their parent global hybrids for many molecular properties, one may worry that they perform poorly for those properties that are improved by the long-ran...

Exact-exchange kernel of time-dependent density functional theory: Frequency dependence and photoabsorption spectra of atoms

In this work we have calculated excitation energies and photoionization cross sections of Be and Ne in the exact-exchange (EXX) approximation of time-dependent density functional theory (TDDFT). The main focus has been on the frequency dependence of the EXX kernel and on how it affects the spectrum as compared to the corresponding adiabatic approximation. We show that for some discrete excitation energies the frequency dependence is essential to reproduce the results of time-dependent Hartree-F...

Various periodic piecewise linear potentials for extracting the electronic response of an infinite periodic system to a uniform electrostatic field are examined. It is shown that discontinuous potentials, such as the sawtooth, cannot be used for this purpose. Continuous triangular potentials can be successfully employed to determine both even- and odd-order (hyper)polarizabilities, as demonstrated here for the first time, although the permanent dipole moment of the corresponding long finite chain remains out of reach. Moreover, for typical highly polarizable organic systems, the size of the repeated unit has to be much larger than that of the finite system in order to obtain convergence with respect to system size. All results are illustrated both through extensive model calculations and through ab initio calculations on poly- and oligoacetylenes.

Article Outline

INTRODUCTION
THEORETICAL ANALYSIS
1. Foundations
2. Effect of the external potential
3. In practice
4. Charge distribution
MODEL CALCULATIONS
AB INITIO CALCULATIONS
CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, electrostatics, molecular moments, organic compounds, piecewise linear techniques, polarisability, polymers

PACS

31.15.ap

Polarizabilities and other atomic and molecular properties
33.15.Kr

Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
36.20.-r

Macromolecules and polymer molecules

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3185727

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0021-9606 (print)

1089-7690 (online)

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$abstract.society.value is a Member of CrossRef

American Institute of Physics

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