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Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields

J. Chem. Phys. 123, 062207 (2005); doi:10.1063/1.1904587

Published 17 August 2005

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Shih-I Chu
Department of Chemistry, University of Kansas, and Kansas Center for Advanced Scientific Computing, Lawrence, Kansas 66045
In this paper, we present a short account of some recent developments of self-interaction-free density-functional theory (DFT) and time-dependent density-functional theory (TDDFT) for accurate and efficient treatment of the electronic structure, and time-dependent quantum dynamics of many-electron atomic and molecular systems. The conventional DFT calculations using approximate and explicit exchange-correlation energy functional contain spurious self-interaction energy and improper long-range asymptotic potential, preventing reliable treatment of the excited, resonance, and continuum states. We survey some recent developments of DFT/TDDFT with optimized effective potential (OEP) and self-interaction correction (SIC) for both atomic and molecular systems for overcoming some of the above mentioned difficulties. These DFT (TDDFT)/OEP-SIC approaches allow the use of orbital-independent single-particle local potential which is self-interaction free. In addition we discuss several numerical techniques recently developed for efficient and high-precision treatment of the self-interaction-free DFT/TDDFT equations. The usefulness of these procedures is illustrated by a few case studies of atomic, molecular, and condensed matter processes of current interests, including (a) autoionizing resonances, (b) relativistic OEP-SIC treatment of atomic structure (Z=2–106), (c) shell-filling electronic structure in quantum dots, (d) atomic and molecular processes in intense laser fields, including multiphoton ionization, and very-high-order harmonic generation, etc. For the time-dependent processes, an alternative Floquet formulation of TDDFT is introduced for time-independent treatment of multiphoton processes in intense periodic or quasiperiodic fields. We conclude this paper with some open questions and perspectives of TDDFT. ©2005 American Institute of Physics
History: Received 25 August 2004; accepted 17 March 2005; published 17 August 2005
Permalink: http://link.aip.org/link/?JCPSA6/123/062207/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 32.80.Rm
    Multiphoton ionization and excitation to highly excited states in atoms e.g., Rydberg states
  • 32.80.Dz
    Atomic autoionization
  • 33.80.Rv
    Multiphoton ionization and excitation to highly excited states in molecules e.g., Rydberg states
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • 31.25.-v
    Electron correlation calculations for atoms and molecules
  • 31.30.Jv
    Relativistic and quantum electrodynamic effects in atoms and molecules
  • YEAR: 2005

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ISSN:
0021-9606 (print)   1089-7690 (online)
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