分子の超高速電子ダイナミクス解析のための密度行列ベースTD-RASCIフレームワーク「RhoDyn」の開発
This work introduces RhoDyn, a computational module integrated into the OpenMOLCAS package, designed to investigate ultrafast electron dynamics using a density-matrix-based time-dependent restricted active space configuration interaction (ρ-TD-RASCI) approach. The framework accommodates spin-orbit coupling, incorporates nuclear vibrational effects modeled as a vibrational heat bath, and handles (auto)ionization processes. Application examples include simulations of linear L-edge X-ray absorption spectra of a titanium complex, high harmonic generation in the hydrogen molecule, ultrafast charge migration in benzene and iodoacetylene, and spin-flip dynamics in core-excited states of iron complexes. The paper details both the theoretical foundations and the practical program workflow.
The ρ-TD-RASCI formalism integrates spin-orbit coupling, nuclear vibrational heat-bath effects, and autoionization within a density-matrix framework to enable quantum-chemical simulation of ultrafast electron dynamics in molecular systems.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/34965135