Frequency-dependent local interactions and low-energy effective models from electronic structure calculations | |
Article | |
关键词: DENSITY-FUNCTIONAL CALCULATION; RENORMALIZATION-GROUP METHOD; RANDOM-PHASE-APPROXIMATION; MEAN-FIELD THEORY; GW METHOD; SYSTEMS; PARAMETERS; SPECTRA; NI; | |
DOI : 10.1103/PhysRevB.70.195104 | |
来源: SCIE |
【 摘 要 】
We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the random-phase approximation. We derive an expression for the frequency-dependent U(omega) and show, for the case of nickel, that its high-frequency part has significant influence on the spectral functions. We propose a scheme for taking into account the energy dependence of U(omega), so that a model with an energy-independent local interaction can still be used for low-energy properties.
【 授权许可】
Free