Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields
Issue Date
2005-01-01Author
Chu, Shih-I
Publisher
Elsevier
Type
Article
Article Version
Scholarly/refereed, publisher version
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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.
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This is the published version, also available here: http://dx.doi.org/10.1063/1.1904587.
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Citation
Chu, Shih-I. "Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields." The Journal of Chemical Physics 123, 062207 (2005); http://dx.doi.org/10.1063/1.1904587.
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