On the exact treatment of time-dependent self-interaction correction
Messud J, Dinh PM, Reinhard PG, Suraud E (2009)
Publication Type: Journal article
Publication year: 2009
Journal
Book Volume: 324
Pages Range: 955-976
Journal Issue: 4
DOI: 10.1016/j.aop.2008.12.001
Abstract
We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather involved symmetry condition amongst the orbitals is dealt with using two separate sets of (occupied) single-particle wavefunctions, related by a unitary transformation. The double-set TDSIC scheme is well suited for numerical implementation. We present results for laser-excited dynamics in a 1D model for a molecule and in fully fledged 3D calculations. © 2008 Elsevier Inc. All rights reserved.
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APA:
Messud, J., Dinh, P.M., Reinhard, P.-G., & Suraud, E. (2009). On the exact treatment of time-dependent self-interaction correction. Annals of Physics, 324(4), 955-976. https://doi.org/10.1016/j.aop.2008.12.001
MLA:
Messud, J., et al. "On the exact treatment of time-dependent self-interaction correction." Annals of Physics 324.4 (2009): 955-976.
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