Sternheimer equation - TDDFT.org
Sternheimer equation - TDDFT.org Sternheimer equation - TDDFT.org
Si dielectric constant LDA, static: 12.87 vs. 13.1 in literature (“60 special k-points”) ZH Levine and DC Allan, Phys Rev Lett 63, 1719 (1989)
Vibrational / rotational contributions Many measurements are at λ = 1064 nm. For organic molecules, typically: - above vibrational frequencies, so can neglect vibrations - below electronic resonances so little dispersion Rotational and vibrational contributions can be estimated from simple harmonic models, for low-frequency response (e.g. THz). Z* = Born effective charge D. Bishop, Rev. Mod. Phys. 62, 343 (1990)" E. Roman, J. R. Yates, M. Veithen, D. Vanderbilt, and I. Souza, Phys. Rev. B 74, 245204 (2006)"
- Page 1 and 2: Non-linear optics, k·p perturbatio
- Page 3 and 4: Quantized picture of non-linear opt
- Page 5 and 6: Question: How does the liquid envir
- Page 7 and 8: Solution measurements of hyperpolar
- Page 9 and 10: 1. Effect of electronic confinement
- Page 11 and 12: Finite differences Apply static fie
- Page 13 and 14: Sternheimer equation: projectors an
- Page 15 and 16: Perturbations in Sternheimer equati
- Page 17: Si k.p perturbation
- Page 21 and 22: Example: H 2 O molecule O -0.47 0.0
- Page 23 and 24: Linear solvers All have failure con
- Page 25 and 26: Performance on non-Hermitian system
- Page 27: Acknowledgments Steven Louie, Angel
Vibrational / rotational contributions<br />
Many measurements are at λ = 1064 nm. For <strong>org</strong>anic molecules, typically:<br />
- above vibrational frequencies, so can neglect vibrations<br />
- below electronic resonances so little dispersion<br />
Rotational and vibrational contributions can be estimated from simple<br />
harmonic models, for low-frequency response (e.g. THz).<br />
Z* = Born effective charge<br />
D. Bishop, Rev. Mod. Phys. 62, 343 (1990)"<br />
E. Roman, J. R. Yates, M. Veithen, D. Vanderbilt, and I. Souza, Phys. Rev. B 74, 245204 (2006)"
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