Density functional perturbation theory

Fihppi, C., Umrigar, C. J., Gonze, X., 1997, Excitation Energies from Density Functional Perturbation Theory , J. Chem. Phys., 107, 9994. 

Malkin, V. G., Malkina, 0. L., Casida, M. E., Salahub, D. R., 1994, Nuclear Magnetic Resonance Shielding Tensors Calculated With a Sum-Over-States Density Functional Perturbation Theory , J. Am. Chem. Soc., 116, 5898. 

Density-functional Perturbation Theory and the Calculation of Response Properties 21... 

Basic Equations of Density-functional Perturbation Theory... 

There are several possible ways of deriving the equations for TDDFT. The most natural way departs from density-functional perturbation theory as outlined above. Initially it is assumed that an external perturbation is applied, which oscillates at a frequency co. The linear response of the system is then computed, which will be oscillating with the same imposed frequency co. In contrast with the standard static formulation of DFPT, there will be special frequencies cov for which the solutions of the perturbation theory equations will persist even when the external field vanishes. These particular solutions for orbitals and frequencies describe excited electronic states and energies with very good accuracy. 

Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Modem Phys 73 515-562 Basile LJ, Ferraro JR, LaBonville P, Wall MD (1973) A study of force fields for tetrahedral molecules and ions. Coord Chem Rev 11 21-69... 

INTERATOMIC FORCE CONSTANTS IN PERIODIC SOLIDS FROM DENSITY FUNCTIONAL PERTURBATION THEORY... 

X. Gonze, D.C. Allan and M.P. Teter, "Dielectric tensor, effective charges and phonons in a-quartz by variational density-functional perturbation theory," Phys. Rev. Lett. 68 (1992), 3603-3606. 

X. Gonze, "Adiabatic Density Functional Perturbation Theory," Phys. Rev. A 52 (1995), 1096-1114. 

X. Gonze and C. Lee, "Dynamical matrices, Bom effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory," Phys. Rev. B 55 (1997), 10355-10368. 

S = 103 ppm, which is in excellent agreement with the chemical shifts found earlier in other dioxiranes such as lb, Ic, and Id. The experimental H, and NMR spectra are in good agreement with calculated (sum-over-states density-functional perturbation theory, SOS-DFPT) chemical shifts. The oxygen nuclei in 4 are somewhat more shielded in the NMR spectrum (5 = 321 ppm) than those in DMDO lb. 

Fig. 9.5 Phonon dispersion of graphene calculated hy using the density functional perturbation theory [10] compared with the inelastic X-ray scattering data [11] from graphite [12]...

Gajdos et alP have put forward a method of calculating dielectric tensors using density functional perturbation theory which they extended for the PAW method. 

A. Putrino, D. Sebastiani, and M. Parrinello (2000) Generalized variational density functional perturbation theory. J. Chem. Phys. 113, p. 7102... 

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