Time-Dependent Optimized Effective Potential in the Linear Response Regime

Time-dependent density functional theory of spin-polarized systems is based on the fact [1,2] that the exact time-dependent spin densities \({n_\sigma }(rt){\mkern 1mu} = {\mkern 1mu} \left\langle {\Psi (t){\mkern 1mu} {{\left| {\hat n} \right.}_\sigma }(r)\left| {\Psi (t)} \right.} \right\rangle \) of an interacting many-particle system subject to time-dependent potentials v ext σ (r t) can be calculated from the orbitals of an auxiliary noninteracting system, i. e. $${n_\sigma }(rt) = \sum\limits_j^{{N_\sigma }} {|{\varphi _{j\sigma }}(rt){|^2}} .$$ (1)

[1]  C. Umrigar,et al.  Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[2]  Lévy,et al.  Excitation energies from density-functional orbital energies. , 1995, Physical review. A, Atomic, molecular, and optical physics.

[3]  Dennis R. Salahub,et al.  Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study , 1996 .

[4]  B. Lundqvist,et al.  Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism , 1976 .

[5]  Krieger,et al.  Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[6]  Görling,et al.  Density-functional theory for excited states. , 1996, Physical review. A, Atomic, molecular, and optical physics.

[7]  Arvi Rauk,et al.  On the calculation of multiplet energies by the hartree-fock-slater method , 1977 .

[8]  Chen,et al.  Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems. , 1996, Physical review. A, Atomic, molecular, and optical physics.

[9]  M. Petersilka,et al.  Excitation energies from time-dependent density-functional theory. , 1996 .

[10]  Heinrich G. Müller,et al.  Super-intense laser-atom physics IV , 1996 .

[11]  J. C. Slater.  A Simplification of the Hartree-Fock Method , 1951 .

[12]  S. H. Vosko,et al.  A time-dependent spin density functional theory for the dynamical spin susceptibility , 1989 .

[13]  Shlomo Nir,et al.  NATO ASI Series , 1995 .

[14]  Shuzo Hattori,et al.  Accurate oscillator strengths for neutral helium , 1984 .

[15]  Nagy.  Relativistic density-functional theory for ensembles of excited states. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[16]  Oliveira,et al.  Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom. , 1988, Physical review. A, General physics.

[17]  M. Petersilka,et al.  Spin‐multiplet energies from time‐dependent density functional theory , 1996 .

[18]  Á. Nagy.  Exact ensemble exchange potentials for multiplets , 1995 .

[19]  Á. Nagy.  Excitation energies calculated with parameter-free exchange potential in the density functional theory , 1991 .

[20]  Rigorous formulation of Slater's transition-state theory for excited states. , 1985, Physical review. A, General physics.

[21]  E. Gross,et al.  Density-Functional Approach to Atoms in Strong Laser Pulses , 1995 .

[22]  Oliveira,et al.  Rayleigh-Ritz variational principle for ensembles of fractionally occupied states. , 1988, Physical review. A, General physics.

[23]  R. T. Sharp,et al.  A Variational Approach to the Unipotential Many-Electron Problem , 1953 .

[24]  Krieger,et al.  Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[25]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[26]  E. Gross,et al.  Density-Functional Theory for Time-Dependent Systems , 1984 .

[27]  Oliveira,et al.  Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism. , 1988, Physical review. A, General physics.

[28]  J. D. Talman,et al.  Optimized effective atomic central potential , 1976 .

[29]  Nagy.  Parameter-free exchange potential for excitation in the density-functional theory: Application to excitation energies within the fractional-occupation approach. , 1990, Physical review. A, Atomic, molecular, and optical physics.

[30]  U. V. Barth,et al.  Local-density theory of multiplet structure , 1979 .

[31]  R. Dreizler,et al.  Density-Functional Theory , 1990 .

[32]  J. G. Snijders,et al.  Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior , 1996 .

[33]  A K Theophilou,et al.  The energy density functional formalism for excited states , 1979 .

[34]  Ullrich,et al.  Time-dependent optimized effective potential. , 1995, Physical review letters.

[35]  M. Petersilka,et al.  DENSITY FUNCTIONAL THEORY OF TIME-DEPENDENT PHENOMENA , 1996 .

[36]  Density-functional theory using an optimized exchange-correlation potential , 1995, chem-ph/9504004.