Abstract
We have used a self-consistent tight-binding Hamiltonian to investigate the accuracy of using a fictitious Lagrangian to determine time-dependent properties, and have compared the results with brute-force calculations in which self-consistent descent to the Born-Oppenheimer surface is ensured at each time step. We find that when frequency-dependent properties with a period of a few hundred time steps are required, then the fictitious Lagrangian method is perfectly satisfactory for most applications.
Keywords
LagrangianHamiltonian (control theory)Descent (aeronautics)PhysicsClassical mechanicsStatistical physicsMathematicsMathematical optimizationTheoretical physics
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Publication Info
- Year
- 1989
- Type
- article
- Volume
- 40
- Issue
- 18
- Pages
- 12098-12104
- Citations
- 20
- Access
- Closed
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Cite This
Jeremy Q. Broughton,
Furrukh S. Khan
(1989).
Accuracy of time-dependent properties in electronic-structure calculations using a fictitious Lagrangian.
Physical review. B, Condensed matter
, 40
(18)
, 12098-12104.
https://doi.org/10.1103/physrevb.40.12098
Identifiers
- DOI
- 10.1103/physrevb.40.12098