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UID:submissions.pasc-conference.org_PASC24_sess174_pap128@linklings.com
SUMMARY:Saddle Point Search Algorithms for Variational Density Functional 
 Calculations of Excited Electronic States with Self-Interaction Correction
DESCRIPTION:Paper\n\nYorick Leonard Adrian Schmerwitz, Núria Urgell Ollé, 
 Gianluca Levi, and Hannes Jónsson (University of Iceland)\n\nExcited elect
 ronic states of molecules and solids play a fundamental role in fields suc
 h as catalysis and electronics. In electronic structure calculations, exci
 ted states typically correspond to saddle points on the surface described 
 by the variation of the energy as a function of the electronic degrees of 
 freedom. A direct optimization algorithm based on generalized mode followi
 ng is presented for density functional calculations of excited states. Whi
 le conventional direct optimization methods based on quasi-Newton algorith
 ms usually converge to the stationary point closest to the initial guess, 
 even minima, the generalized mode following approach systematically target
 s a saddle point of a specific order $l$ by following the $l$ lowest eigen
 vectors of the electronic Hessian up in energy. This approach thereby reca
 sts the challenging saddle point search as a minimization, enabling the us
 e of efficient and robust minimization algorithms. The initial guess orbit
 als and the saddle point order of the target excited state solution are ev
 aluated by performing an initial step of constrained optimization freezing
  the electronic degrees of freedom involved in the excitation. In the cont
 ext of Kohn-Sham density functional calculations, typical approximations t
 o the exchange-and-correlation functional suffer from a self-interaction e
 rror. The Perdew and Zunger self-interaction correction can alleviate this
  problem, but makes the energy variant to unitary transformations in the o
 ccupied orbital space, introducing a large amount of unphysical solutions 
 that do not fully minimize the self-interaction error. An extension of the
  generalized mode following method is proposed that ensures convergence to
  the solution minimizing the self-interaction error.\n\nDomain: Chemistry 
 and Materials\n\nSession Chair: Sally Ellingson (University of Kentucky)
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