Sternheimer equation - TDDFT.org

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Theoretical methods for nonlinear response in TDDFT 1. Finite differences (static) 2. Explicit time-propagation 3. Sternheimer equation (2n+1 Theorem) 4. Sum over states (Casida equation) 5. Dyson equation
Finite differences Apply static fields and calculate dipole moment. No need for special capabilities in code. Probably most common method used. Hope static and IR are similar! fit or stencil CHCl 3 F. Vila, D.A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S. G. Louie, and J. J. Rehr, J. Chem. Phys. 133, 034111 (2010)
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: 1. Effect of electronic confinement
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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