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Register a new userFinite temperature Greens function approach for excited state and thermodynamic properties of cool to warm dense matter
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We present a finite-temperature extension of the retarded cumulant Greens 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.
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There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental time resolved x-ray absorption spectroscopy (XAS) in the presence of intense laser fields. In an effort to simulate such behavior, we present an approach for calculations of finite-temperature x-ray absorption spectra in arbitrary materials, using a generalization of the real-space Greens function formalism. The method is incorporated as an option in the core-level x-ray spectroscopy code FEFF10. To illustrate the approach, we present calculations for several materials together with comparisons to experiment and with other methods.
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.
We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [PRB 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method reduces the solution of a full impurity problem with virtually unlimited bath sites to that of a small subsystem based on a natural impurity orbital basis set. The later is solved by DMRG in combination with a restricted-active-space truncation scheme. The method allows one to compute Greens functions directly on the real frequency or time axis. We critically test the convergence of the truncation scheme using a one-band Hubbard model solved in the dynamical mean-field theory. The projection is exact in the limit of both infinitely large and small Coulomb interactions. For all parameter ranges the accuracy of the projected solution converges exponentially to the exact solution with increasing subsystem size.
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Greens function of multiple scattering-type. In this implementation the many-body effects are incorporated into the Kohn-Sham iterative scheme without the need for the numerically ill-posed analytic continuation of the Greens function and of the self-energy. This is achieved by producing the Kohn-Sham Hamiltonian in the sub-space of correlated partial waves and allows to formulate the Greens function directly on the Matsubara axis. The spectral moments of the Matsubara Greens function enable us to put together the real space charge density, therefore the charge self-consistency can be achieved. Our results for the spectral functions (density of states) and equation of state curves for transition metal elements, Fe, Ni and FeAl compound agree very well with those of Hamiltonian based LDA+DMFT implementations. The current implementation improves on numerical accuracy, requires a minimal effort besides the multiple scattering formulation and can be generalized in several ways that are interesting for applications to real materials.
We study the effects of finite temperature on normal state properties of a metal near a quantum critical point to an antiferromagnetic or Ising-nematic state. At $T = 0$ bosonic and fermionic self-energies are traditionally computed within Eliashberg theory and obey scaling relations with characteristic power-laws. Quantum Monte Carlo (QMC) simulations have shown strong systematic deviations from these predictions, casting doubt on the validity of the theoretical analysis. We extend Eliashberg theory to finite $T$ and argue that for the $T$ range accessible in the QMC simulations, the scaling forms for both fermionic and bosonic self energies are quite different from those at $T = 0$. We compare finite $T$ results with QMC data and find good agreement for both systems. This, we argue, resolves the key apparent contradiction between the theory and the QMC simulations.
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