dc.contributor.author | Chu, Shih-I | |
dc.date.accessioned | 2014-11-25T18:00:46Z | |
dc.date.available | 2014-11-25T18:00:46Z | |
dc.date.issued | 2005-01-01 | |
dc.identifier.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. | |
dc.identifier.uri | http://hdl.handle.net/1808/15867 | |
dc.description | This is the published version, also available here: http://dx.doi.org/10.1063/1.1904587. | |
dc.description.abstract | 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. | |
dc.publisher | Elsevier | |
dc.subject | Density functional theory | |
dc.subject | Multiphoton processes | |
dc.subject | Many electron systems | |
dc.subject | Ionization potentials | |
dc.subject | Quantum dots | |
dc.title | Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields | |
dc.type | Article | |
kusw.kuauthor | Chu, Shih-I | |
kusw.kudepartment | Chemistry | |
kusw.oastatus | na | |
dc.identifier.doi | 10.1063/1.1904587 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item does not meet KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess | |