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Efficient Calculation of Nonlinear Spectroscopic Properties within the Time-Dependent Density Functional Theory Approximation

Time: Tue 2023-10-31 09.00

Location: Kollegiesalen, Brinellvägen 8, Stockholm

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Language: English

Subject area: Theoretical Chemistry and Biology

Doctoral student: Karan Ahmadzadeh , Teoretisk kemi och biologi, Patrick Norman

Opponent: Professor Johannes Neugebauer, University of Münster, Tyskland

Supervisor: Professor Patrick Norman, Teoretisk kemi och biologi

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QC 20231005


This thesis introduces a novel computational scheme tailored for efficient calculations of nonlinear spectroscopic observables. First, a derivation and implementation of an algorithm designed to harness the linearity of the Fock matrix construction in calculating two-photon absorption cross-sections within the self-consistent field approximation is presented. Subsequently, this computational scheme is extended to the density functional theory approximation for functionals belonging to the generalized gradient approximation. Lastly the derivation and implementation of the nonlinear exchange-correlation kernel for functionals belonging to the meta generalized gradient approximation are presented for the first time.

Collectively, the advancements presented in this thesis contribute new methodologies and insights to the computational realm of nonlinear spectroscopic calculations, offering the potential for large-scale theoretical spectroscopy calculations at the level of density functional theory.