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Updated: Jul 8, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
A dual-level state-specific time-dependent density-functional theory
Seiken Tokura1, Takeshi Sato, Takao Tsuneda
1Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan.
Abstract:
A highly efficient new algorithm for time-dependent density-functional theory (TDDFT) calculations is presented. In this algorithm, a dual-level approach to speed up DFT calculations (Nakajima and Hirao, J Chem Phys 2006, 124, 184108) is combined with a state-specific (SS) algorithm for TDDFT (Chiba et al., Chem Phys Lett 2006, 420, 391). The dual-level SS-TDDFT algorithm was applied to excitation energy calculations of typical small molecules, the Q bands of the chlorophyll A molecule, the charge-transfer energy of the zincbacteriochlorin-bacteriochlorin model system, and the lowest-lying excitation of the circumcoronene molecule. As a result, it was found that the dual-level SS-TDDFT gave correct excitation energies with errors of 0.2-0.3 eV from the standard TDDFT approach, with much lower CPU times for various types of excitation energies of large-scale molecules.
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