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Register a new userA unified Greens function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials
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Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel treatment for the frequency dependence, introducing an algorithmic inversion method that can be applied to dynamical potentials expanded as sum over poles. This approach allows for an exact solution of Dyson-like equations at all frequencies via a mapping to a matrix diagonalization, and provides simultaneously frequency-dependent (spectral) and frequency-integrated (thermodynamic) properties of the Dyson-inverted propagators. The transformation to a sum over poles is performed introducing $n$-th order generalized Lorentzians as an improved basis set to represent the spectral function of a propagator, and using analytic expressions to recover the sum-over-poles form. Numerical results for the homogeneous electron gas at the $G_0W_0$ level are provided to argue for the accuracy and efficiency of such unified approach.
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We use a Greens function method to study the temperature-dependent average moment and magnetic phase-transition temperature of the striped antiferromagnetism of LaFeAsO, and other similar compounds, as the parents of FeAs-based superconductors. We consider the nearest and the next-nearest couplings in the FeAs layer, and the nearest coupling for inter-layer spin interaction. The dependence of the transition temperature TN and the zero-temperature average spin on the interaction constants is investigated. We obtain an analytical expression for TN and determine our temperature-dependent average spin from zero temperature to TN in terms of unified self-consistent equations. For LaFeAsO, we obtain a reasonable estimation of the coupling interactions with the experimental transition temperature TN = 138 K. Our results also show that a non-zero antiferromagnetic (AFM) inter-layer coupling is essential for the existence of a non-zero TN, and the many-body AFM fluctuations reduce substantially the low-temperature magnetic moment per Fe towards the experimental value. Our Greens function approach can be used for other FeAs-based parent compounds and these results should be useful to understand the physical properties of FeAs-based superconductors.
We present an ab initio theory of core- and valence resonant inelastic x-ray scattering (RIXS) based on a real-space multiple scattering Greens function formalism and a quasi-boson model Hamiltonian. Simplifying assumptions are made which lead to an approximation of the RIXS spectrum in terms of a convolution of an effective x-ray absorption signal with the x-ray emission signal. Additional many body corrections are incorporated in terms of an effective energy dependent spectral function. Example calculations of RIXS are found to give qualitative agreement with experimental data. Our approach also yields simulations of lifetime-broadening suppressed XAS, as observed in high energy resolutionfluorescence detection experiment (HERFD). Finally possible improvements to our approach are briefly discussed.
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