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Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

โœ Scribed by Liu, Jie; Liang, WanZhen


Book ID
120407101
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
428 KB
Volume
135
Category
Article
ISSN
0021-9606

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## Abstract An analytical formulation for the geometrical derivatives of excitation energies within the timeโ€dependent densityโ€functional tightโ€binding (TDโ€DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117