Annotated bibliography on applications of Density Functional Theory

General review (Rostock and Trieste)

314. Real-time, real-space implementation of the linear response time-dependent density-functional theory, K. Yabana, T. Nakatsukasa, J.-I. Iwata, G. F. Bertsch, physica status solidi (b) 243 1121 (2006)

Three application of DFT to line shapes:

1. Nonharmonic atomic displacements: "Application of Time-Dependent Density-Functional Theory to Electron-Ion Coupling in Ethylene", G.F. Bertsch, J. Giansiracusa, and K. Yabana, Israel Journal of Chemistry 42 (2002) 151-156.

2. Local atomic environment (liquid He-4): "Application of density-functional theory to line broadening: Cs atoms in liquid helium", T. Nakatsukasa, K. Yabana, and G.F. Bertsch, Phys. Rev. A 65, 032512 (2002).

3. Harmonic atomic displacements: "Electron-vibration coupling in time-dependent density-functional theory: application to benzene", G.F. Bertsch, A. Schnell, K. Yabana J. Chem. Phys. 115 4051 (2001).

Five applications to linear response:

1. Application to the dielectric function of extended materials: "A real-space, real-time method for the dielectric function", G.F. Bertsch, J.I. Iwata, A. Rubio, and K. Yabana, Phys. Rev. B62 7998 (2000).

2. Linear response of small metal clusters: "Optical response of small silver clusters", K. Yabana and G.F. Bertsch, Phys. Rev. A60 3809 (1999).

3. Linear response of carbon molecules. The centerpiece calculation is the optical response of the C-60 fullerine over a large spectral region: "Time-dependent local-density approximation in real time: application to conjugated molecules", K. Yabana and G.F. Bertsch, Int. J. Quantum Chemistry 75 (1999) 55.

4. Application to chiral properties. This requires treating the interference between electric and magnetic responses: "Application of the time-dependent local density approximation to optical activity", K. Yabana and G.F. Bertsch, Phys. Rev. A60 1271 (1999)

5. Freezing core orbitals and taking them into account with pseudopotentials does not badly affect the average optical response in the spectral region where the core orbitals are active: "Oscillator strengths with pseudopotentials", K. Yabana and G.F. Bertsch, Phys. Rev. A58 2604 (1998).

Miscellaneous:

1. Weakly nonlinear regime: "Real-space computation of dynamic hyperpolarizabilities", J-I. Iwata, K. Yabana, and G.F. Bertsch, J. Chem. Phys. 115 8773 (2001).

2. Application of the spin-dependent functional to magnetic ordering. It was found that the spins alignment is intermediate between parallel and antiparallel: "Noncollinear magnetic ording in small chromium clusters", C. Kohl and G.F. Bertsch, Phys. Rev. B60 4205 (1999).

3. Atomic dynamics induced by external field: "Excited state dynamics in time-dependent density functional theory, A. Castro, M. Marques, J. Alonso, G.F. Bertsch, and A. Rubio, Eur. Phys. J. D. 28, 211 (2004).