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A damped subspace splitting algorithm for constrained density functional theory
Constrained density functional theory (CDFT) provides a powerful framework for describing electronically excited and charge-localized …
Y. Su, H., X. Liu, G. Hu
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Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II: CASSCF
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant …
L. Grazioli, H., T. Nottoli, F. Lipparini, E. Cancès
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Constrained dynamics for searching saddle points on general Riemannian manifolds
Finding constrained saddle points on Riemannian manifolds is significant for analyzing energy landscapes arising in physics and …
H., L. Grazioli
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