Calculation of photoemission spectra of the doped Mott insulator \(\) using LDA+DMFT(QMC)

摘要: The spectral properties of La1–xSrxTiO3, a doped Mott insulator with strong Coulomb correlations, are calculated the ab initio computational scheme LDA+DMFT(QMC). It starts from non-interacting electronic band structure as by local density approximation (LDA), and introduces missing correlations dynamical mean-field theory (DMFT), using numerically exact quantum Monte-Carlo (QMC) techniques to solve resulting self-consistent multi-band single-impurity problem. results LDA+DMFT(QMC) approach for photoemission spectra La1–xSrxTiO3 in good agreement experiment represent considerable qualitative quantitative improvement on standard LDA calculations.