Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation
KAUST DepartmentPhysical Science and Engineering (PSE) Division
Material Science and Engineering Program
Permanent link to this recordhttp://hdl.handle.net/10754/669005
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AbstractWe find, for two-electron closed-shell systems (H2 molecule, He atom), symmetry-forbidden peaks in the high-order harmonic spectra obtained by the time-dependent Kohn-Sham equations, and clarify their origin. It turns out that fixation of the number of Kohn-Sham orbitals and their occupations gives rise to unphysical transition paths and, therefore, incorrect populations of the one-electron excited states, which leads to even-order harmonics in systems with inversion symmetry. We show that the time-dependent natural Kohn-Sham and time-dependent configuration interaction equations do not suffer from this shortcoming.
CitationZang, X., Shang, C., Zhang, P., Zhu, Y., Zhu, Z., & Schwingenschlögl, U. (2021). Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation. Physical Review A, 103(4). doi:10.1103/physreva.103.043106
SponsorsWe acknowledge financial support from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. We thank Nicolas Tancogne-Dejean and Aurélien Manchon for helpful discussions.
PublisherAmerican Physical Society (APS)
JournalPhysical Review A