Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method
AbstractWe propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS) method [Phys. Rev. A, 74, 043420 (2006)], one of the powerful ab initio methods to investigate electron dynamics in atoms and molecules subject to an external laser field. In the present formulation, we derive the equations of motion (EOMs) in the velocity gauge using gauge-transformed time-dependent, not fixed, orbitals that are equivalent to the conventional EOMs in the length gauge using fixed orbitals. The new velocity-gauge EOMs avoid the use of the length-gauge dipole operator, which diverges at large distance, and allows us to exploit computational advantages of the velocity-gauge treatment over the length-gauge one, e.g., a faster convergence in simulations with intense and long-wavelength lasers, and the feasibility of exterior complex scaling as an absorbing boundary. The reformulated TDCIS method is applied to an exactly solvable model of one-dimensional helium atom in an intense laser field to numerically demonstrate the gauge invariance. We also discuss the consistent method for evaluating the time derivative of an observable, which is relevant, e.g., in simulating high-harmonic generation. View Full-Text
Share & Cite This Article
Sato, T.; Teramura, T.; Ishikawa, K.L. Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method. Appl. Sci. 2018, 8, 433.
Sato T, Teramura T, Ishikawa KL. Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method. Applied Sciences. 2018; 8(3):433.Chicago/Turabian Style
Sato, Takeshi; Teramura, Takuma; Ishikawa, Kenichi L. 2018. "Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method." Appl. Sci. 8, no. 3: 433.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.