Finite temperature Green's function approach for excited state and thermodynamic properties of cool to warm dense matter

Abstract

We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened Coulomb interaction $W$ and improves excited state properties compared to the $GW$ approximation of many-body perturbation theory. Results for the homogeneous electron gas are presented for a wide range of densities and temperatures, from cool to warm dense matter regime, which reveal several hitherto unexpected properties. For example, correlation effects remain strong at high $T$ while the exchange-correlation energy becomes small. In addition, the spectral function broadens and damping increases with temperature, blurring the usual quasi-particle picture. Similarly Compton scattering exhibits substantial many-body corrections that persist at normal densities and intermediate $T$. Results for exchange-correlation energies and potentials are in good agreement with existing theories and finite-temperature DFT functionals.

References in corpus (24)

• Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas
• How bad metals turn good: spectroscopic signatures of resilient quasiparticles
• Local Spin-density Approximation Exchange-correlation Free-energy Functional
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• The valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites
• The importance of finite-temperature exchange-correlation for warm dense matter calculations
• Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
• Dynamical screening effects in correlated materials: plasmon satellites and spectral weight transfers from a Green's function ansatz to extended dynamical mean field theory
• Momentum Distribution and Renormalization Factor in Sodium and the Electron Gas
• Band structures of plasmonic polarons
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• Uniform electron gas at finite temperatures
• First-Principles Equation of State Calculations of Warm Dense Nitrogen
• Exact conditions on the temperature dependence of density functionals
• Liquid-gas phase transition in nuclear matter from realistic many-body approaches
• Real time cumulant approach for charge transfer satellites in x-ray photoemission spectra
• Particle-hole cumulant approach for inelastic losses in x-ray spectra
• Cumulant expansion for phonon contributions to the electron spectral function
• Non-equilibrium electronic structure of interacting single-molecule nanojunctions: vertex corrections and polarization effects for the electron-vibron coupling
• Spectral Fingerprints of Electron-Plasmon Coupling
• Satellite structures in the spectral functions of semiconductor quantum well two-dimensional electron gases: a GW plus cumulant study
• Connection formulas for thermal density functional theory
• Charge transfer satellites in x-ray spectra of transition metal oxides
• Density-Functional theory, finite-temperature classical maps, and their implications for foundational studies of quantum systems

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• Stochastic Density Functional Theory at Finite Temperatures
• Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO${}_3$
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• Estimates of the dynamic structure factor for the finite temperature electron liquid via analytic continuation of path integral Monte Carlo data
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• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Investigating the effect of temperature dependent many-body interactions on bulk electronic structures and the robust nature of (001) surface states of SnTe
• Low-energy peak in the one-particle spectral function of the electron gas at metallic densities
• Momentum distribution of the Uniform Electron Gas at finite temperature: Effects of spin-polarization
• Piecewise Interaction Picture Density Matrix Quantum Monte Carlo
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• High-temperature self-energy corrections to x-ray absorption spectra
• Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data
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