Variational density-functional perturbation theory for dielectrics and lattice dynamics
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- 19 April 2006
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 73 (15), 155114
- https://doi.org/10.1103/physrevb.73.155114
Abstract
The application of variational density functional perturbation theory (DFPT) to lattice dynamics and dielectric properties is discussed within the plane-wave pseudopotential formalism. We derive a method to calculate the linear response of the exchange-correlation potential in the GGA at arbitrary wavevector. We introduce an efficient self-consistent solver based on all-bands conjugate-gradient minimization of the second order energy, and compare the performance of preconditioning schemes. Lattice-dynamical and electronic structure consequences of space-group symmetry are described, particularly their use in reducing the computational effort required. We discuss the implementation in the CASTEP DFT modeling code, and how DFPT calculations may be efficiently performed on parallel computers. We present results on the lattice dynamics and dielectric properties of -quartz, the hydrogen bonded crystal and the liquid-crystal-forming molecule 5CB. Excellent agreement is found between theory and experiment within the GGA.
Keywords
This publication has 43 references indexed in Scilit:
- Phonons and related crystal properties from density-functional perturbation theoryReviews of Modern Physics, 2001
- Generalized variational density functional perturbation theoryThe Journal of Chemical Physics, 2000
- First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithmPhysical Review B, 1997
- Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theoryPhysical Review B, 1997
- Adiabatic density-functional perturbation theoryPhysical Review A, 1995
- Vibrational and dielectric properties of C60 from density-functional perturbation theoryThe Journal of Chemical Physics, 1994
- Green’s-function approach to linear response in solidsPhysical Review Letters, 1987
- Ab initiocalculation of the macroscopic dielectric constant in siliconPhysical Review B, 1986
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964