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Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses
- Source :
- The Journal of Chemical Physics
- Publication Year :
- 2019
- Publisher :
- arXiv, 2019.
-
Abstract
- We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical experiments show that orbital-adaptive time-dependent coupled-cluster doubles (OATDCCD) theory offers significantly improved stability compared with the conventional Hartree-Fock-based time-dependent coupled-cluster singles-and-doubles (TDCCSD) formulation. The improved stability stems from greatly reduced oscillations in the doubles amplitudes, which, in turn, can be traced to the dynamic biorthonormal reference determinants of OATDCCD theory. As long as these are good approximations to the Brueckner determinant, OATDCCD theory is numerically stable. We propose the reference weight as a diagnostic quantity to identify situations where the TDCCSD and OATDCCD theories become unstable.<br />Comment: 5 pages, 6 figures (supplemental material, 7 pages, 11 figures)
- Subjects :
- Physics
Chemical Physics (physics.chem-ph)
010304 chemical physics
Dynamics (mechanics)
General Physics and Astronomy
FOS: Physical sciences
010402 general chemistry
Laser
01 natural sciences
Full configuration interaction
Stability (probability)
3. Good health
0104 chemical sciences
law.invention
Amplitude
Coupled cluster
law
Quantum electrodynamics
Physics - Chemical Physics
0103 physical sciences
Turn (geometry)
Physical and Theoretical Chemistry
Numerical stability
Subjects
Details
- ISSN :
- 00219606
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....e1917ef8d9c8552a7a95157d91558f00
- Full Text :
- https://doi.org/10.48550/arxiv.1912.09217