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

摘要: In this paper, we present a short account of some recent developments self-interaction-free density-functional theory (DFT) and time-dependent (TDDFT) for accurate efficient treatment the electronic structure, quantum dynamics many-electron atomic molecular systems. The conventional DFT calculations using approximate explicit exchange-correlation energy functional contain spurious self-interaction improper long-range asymptotic potential, preventing reliable excited, resonance, continuum states. We survey DFT/TDDFT with optimized effective potential (OEP) correction (SIC) both systems overcoming above mentioned difficulties. These (TDDFT)/OEP-SIC approaches allow use orbital-independent single-particle local which is free. addition discuss several numerical techniques recently developed high-precision equations. usefulness these procedures illustrated by few case studies atomic, molecular, condensed matter processes current interests, including (a) autoionizing resonances, (b) relativistic OEP-SIC structure (Z=2–106), (c) shell-filling in dots, (d) intense laser fields, multiphoton ionization, very-high-order harmonic generation, etc. For processes, an alternative Floquet formulation TDDFT introduced time-independent periodic or quasiperiodic fields. conclude paper open questions perspectives TDDFT.