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Real-Time TDDFT Using Noncollinear Functionals
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DOI：10.1021/acs.jctc.4c01218.png)
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Abstract
En 中文
Recently, we proposed a method to generalize collinear functionals to noncollinear functionals, called multicollinear approach, which has been applied in density functional theory (DFT) and linear-response time-dependent DFT (TDDFT) for the ground state and excited states calculations, respectively. In this work, we demonstrate the application of this method in real-time TDDFT by simulating electronic absorption spectra, Rabi resonance, and precession of a two-magnetic center system. Thanks to the nonvanishing local exchange-correlation torque provided by multicollinear functionals, research into the torques in the evolution of magnetization vector is carried out, which is useful for the exploration on spin dynamics.
Keywords:
GENERALIZED GRADIENT APPROXIMATION
CORRELATION-ENERGY
EXCHANGE-ENERGY
HARTREE-FOCK
DENSITY
MOLECULES
DYNAMICS
ATOMS
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W