One particle spectral function and analytic continuation for many-body implementation in the EMTO method

Abstract

We investigate one of the most common analytic continuation techniques in condensed matter physics, namely the Padé approximant. Aspects concerning its implementation in the exact muffin-tin orbitals (EMTO) method are scrutinized with special regard towards making it stable and free of artificial defects. The electronic structure calculations are performed for solid hydrogen, and the performance of the analytical continuation is assessed by monitoring the density of states constructed directly and via the Padé approximation. We discuss the difference between the \textbf{k}-integrated and \textbf{k}-resolved analytical continuations, as well as describing the use of random numbers and pole residues to analyze the approximant. It is found that the analytic properties of the approximant can be controlled by appropriate modifications, making it a robust and reliable tool for electronic structure calculations. At the end, we propose a route to perform analytical continuation for the EMTO + dynamical mean field theory (DMFT) method.

20 pages, 7 figures. Revised version published in PRB

References in corpus (8)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Half-metallic ferromagnets: From band structure to many-body effects
• Muffin Tin Orbitals of Arbitrary Order
• A reliable Pade analytical continuation method based on a high accuracy symbolic computation algorithm
• Multiple scattering formalism for correlated systems: A KKR+DMFT approach
• Spectral Density Functionals for Electronic Structure Calculations
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
• Extracting resonance poles from numerical scattering data: type-II Padè reconstruction

Cited by in corpus (14)

• Nevanlinna Analytical Continuation
• Sparse modeling approach to analytical continuation of imaginary-time quantum Monte Carlo data
• Analytical Continuation of Matrix-Valued Functions: Carathéodory Formalism
• Analytic continuation by averaging Padé approximants
• Sparse Modeling in Quantum Many-Body Problems
• Extending the average spectrum method: Grid points sampling and density averaging
• Minimal Pole Representation and Controlled Analytic Continuation of Matsubara Response Functions
• Analytic continuation-free Green's function approach to correlated electronic structure calculations
• Analytic continuation with Padé decomposition
• Correlated electronic structure with uncorrelated disorder
• Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures
• Connecting Tikhonov regularization to the maximum entropy method for the analytic continuation of quantum Monte Carlo data
• Spin-polarization and resonant states in electronic conduction through a correlated magnetic layer
• Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon