Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation

Xiaoning Zang, Ce Shang, Pengcheng Zhang, Yalei Zhu, Zhiyong Zhu, and Udo Schwingenschlögl
Phys. Rev. A 103, 043106 – Published 12 April 2021

Abstract

We 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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 26 April 2020
  • Accepted 23 March 2021

DOI:https://doi.org/10.1103/PhysRevA.103.043106

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsAtomic, Molecular & Optical

Authors & Affiliations

Xiaoning Zang1, Ce Shang1, Pengcheng Zhang2, Yalei Zhu3, Zhiyong Zhu4, and Udo Schwingenschlögl1,*

  • 1Physical Sciences and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
  • 2Department of Chemistry, Xiamen University, Xiamen 361005, China
  • 3Department of Physics, National University of Defense Technology, Changsha 410073, China
  • 4KAUST Supercomputing Laboratory (KSL), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia

  • *udo.schwingenschlogl@kaust.edu.sa

Comments & Replies

Comment on “Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation”

Ofer Neufeld, Nicolas Tancogne-Dejean, and Angel Rubio
Phys. Rev. A 105, 047101 (2022)

Reply to “Comment on ‘Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation’”

Xiaoning Zang, Ce Shang, Pengcheng Zhang, Yalei Zhu, Zhiyong Zhu, and Udo Schwingenschlögl
Phys. Rev. A 105, 047102 (2022)

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 103, Iss. 4 — April 2021

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review A

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×