Sternheimer equation - TDDFT.org
Sternheimer equation - TDDFT.org
Sternheimer equation - TDDFT.org
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Convergence is more demanding for nonlinear response<br />
(aug-cc-pV5Z)<br />
(SIESTA)<br />
(h =0.25, r=22)<br />
F. Vila, D.A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S. G. Louie, and J. J. Rehr, J.<br />
Chem. Phys. 133, 034111 (2010)<br />
Comparison of Gaussian-type orbitals, SIESTA numerical<br />
basis sets, real-space grid: need five-zeta basis sets with<br />
diffuse functions, or very long-range real-space grid.<br />
R<br />
Response extends far from molecule (> 15 a 0 )<br />
Compare: only 12 a 0 converges ground state<br />
all atoms contained within 3 a 0 radius
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