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  Prof. Shih-I Chu

New Developments of Self-Interaction-Free Density Functional Theory (DFT) and Time-Dependent (TD) DFT for Probing the Excited Electronic Structure and Dynamics of Many-Electron Quantum Systems

• The Kohn-Sham DFT has been widely and successfully used for the study of the ground-state properties of atoms, molecules, condensed matter, and biochemical systems, etc., in the last few decades. In most conventional DFT calculations, however, approximate energy functionals are used which contain a spurious self-interaction term, leading to inaccurate long-range potential and difficulty in the treatment of excited, resonance, and continuum states.
  
• Professor Chu and his group have recently initiated a series of new development of self-interaction-free DFT, including relativistic generalization, for overcoming some of these fundamental problems. The group is also developing self-interaction-free time-dependent (TD) DFT and TD-current DFT, allowing accurate non-perturbative treatment of the multiphoton dynamics and strong-field phenomena of many-electron atomic and molecular systems for the first time. These new DFT/TDDFT developments open a host of potential new applications for the more accurate exploration of the electronic structure and quantum dynamics of complex atomic, molecular, cluster, quantum dot, and nano-material systems as well as attosecond science in the future.
  

Representative Publications:

1. X. M. Tong and S. I. Chu, Density-functional theory with optimized effective potential and self-interaction correction for ground states and autoionizing resonances, Phys. Rev. A 55, 3406–3416 (1997) [BibTeX] [link] [pdf]
2. X. M. Tong and S. I. Chu, Relativistic density-functional theory with the optimized effective potential and self-interaction correction: Application to atomic structure calculations (Z=2–106), Phys. Rev. A 57, 855–863 (1998) [BibTeX] [link] [pdf]
3. D. A. Telnov and S. I. Chu, Generalized Floquet formulation of time-dependent current-density-functional theory, Phys. Rev. A 58, 4749–4756 (1998) [BibTeX] [link] [pdf]
4. X. M. Tong and S. I. Chu, Time-dependent density-functional theory for strong-field multiphoton processes: Application to the study of the role of dynamical electron correlation in multiple high-order harmonic generation, Phys. Rev. A 57, 452–461 (1998) [BibTeX] [link] [pdf]
5. D. A. Telnov and S. I. Chu, Exact relations of the quasienergy functional and the exchange-correlation potential from the Floquet formulation of time-dependent density functional theory, Phys. Rev. A 63, 012514 (2001) [BibTeX] [link] [pdf]
6. X. Chu and S. I. Chu, Self-interaction-free time-dependent density-functional theory for molecular processes in strong fields: High-order harmonic generation of H₂ in intense laser fields, Phys. Rev. A 63, 023411 (2001) [BibTeX] [link] [pdf]
7. T. F. Jiang, X. M. Tong, and S. I. Chu, Self-interaction-free density-functional theoretical study of the electronic structure of spherical and vertical quantum dots, Phys. Rev. B 63, 045317 (2001) [BibTeX] [link] [pdf]
8. X. M. Tong and S. I. Chu, Multiphoton ionization and high-order harmonic generation of He, Ne, and Ar atoms in intense pulsed laser fields: Self-interaction-free time-dependent density-functional theoretical approach, Phys. Rev. A 64, 013417 (2001) [BibTeX] [link] [pdf]
9. X. Chu and S. I. Chu, Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of N₂ in intense laser fields, Phys. Rev. A 64, 063404 (2001) [BibTeX] [link] [pdf]
10. A. K. Roy and S. I. Chu, Quantum-fluid-dynamics approach for strong-field processes: Application to the study of multiphoton ionization and high-order harmonic generation of He and Ne atoms in intense laser fields, Phys. Rev. A 65, 043402 (2002) [BibTeX] [link] [pdf]
11. A. K. Roy and S. I. Chu, Quantum-fluid-dynamics approach for strong-field processes: Application to the study of multiphoton ionization and high-order harmonic generation of He and Ne atoms in intense laser fields, Phys. Rev. A 65, 043402 (2002) [BibTeX] [link] [pdf]
12. X. Chu and S. I. Chu, Role of the electronic structure and multielectron responses in ionization mechanisms of diatomic molecules in intense short-pulse lasers: An all-electron ab initio study, Phys. Rev. A 70, 061402(R) (2004) [BibTeX] [link] [pdf]
13. Z. Y. Zhou and S. I. Chu, Spin-dependent localized Hartree-Fock density-functional calculations of singly, doubly, and triply excited Rydberg states of He- and Li-like ions, Phys. Rev. A 71, 022513 (2005) [BibTeX] [link] [pdf]
14. S. I. Chu, 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) [Invited article for a special issue of Journal of Chemical Physics] [BibTeX] [link] [pdf]

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