Sternheimer equation - TDDFT.org

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Applications Characterization in surface science and chemistry (very sensitive) Optical parametric amplifiers Pockels cells Laser pointers Tunable light sources Optical logic coherent anti-Stokes Raman spectroscopy (CARS) (kind of 4-wave mixing) Two-photon fluorescencing labels in biology Typically in<strong>org</strong>anic crystals are used in applications, but <strong>org</strong>anic molecules have the potential to be cheaper and more efficient.
Question: How does the liquid environment affect non-linear optical properties of molecules? gas-phase EFISH 1.0 ± 4.2 Kaatz et al., J. Chem. Phys. 108, 849 (1998) liquid EFISH -68 ± 7.0 Kajzar et al., Phys. Rev. A 36, 2210 (1987) CHCl 3 molecule. Values in atomic units. λ = 1064 nm Relate experimental measurements in solution to intrinsic molecular properties. Goal: calculations on snapshots from ab initio molecular dynamics, in periodic supercell.
Page 1 and 2: Non-linear optics, k·p perturbatio
Page 3: Quantized picture of non-linear opt
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 and 18: Si k.p perturbation
Page 19 and 20: Vibrational / rotational contributi
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

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