Generalized quadrature for finite temperature Green’s function methods
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Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms
The Matsubara Green’s function that is used to describe temperature-dependent behavior is expressed on a numerical grid. While such a grid usually has a couple of hundred points for low-energy model systems, for realistic systems with large basis sets the size of an accurate grid can be tens of thousands of points, constituting a severe computational and memory bottleneck. In this paper, we determine efficient imaginary time grids for the temperature-dependent Matsubara Green’s function formalism that can be used for calculations on realistic systems. Here we show that, because of the use of an orthogonal polynomial transform, we can restrict the imaginary time grid to a few hundred points and reach micro-Hartree accuracy in the electronic energy evaluation. Moreover, we show that only a limited number of orthogonal polynomial expansion coefficients are necessary to preserve accuracy when working with a dual representation of the Green’s function or self-energy and transforming between the imaginary time and frequency domain.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of electron-phonon interaction on resistivity of some heavy fermion (HF) systems
Here, we have analyzed the electron-phonon interaction in the Periodic Anderson Model (PAM) to describe the temperature dependence of resistivity in some heavy fermion (HF) systems for finite wave vector (q) and for finite temperature (T). Since the resistivity is related to the imaginary part of the electron self energy, the expression for the same is evaluated through double time temperature dependant Green function technique of the Zubarev type. The effect of different system parameters namely the position of 4f level, E{sub 0} and the electron - phonon coupling strengths on resistivity have been studied. The results obtained give satisfactory explanations to the experimental observations.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Spin and dispersion of a massive Dirac neutrino in a magnetized plasma
The total energy shift of a polarized massive Dirac neutrino in an electron–positron plasma in a constant magnetic field is investigated. The calculation in the Feynman gauge is performed for the first time by using the Matsubara temperature Green functions. The dependence of the dispersion relation and the anomalous magnetic moment of the neutrino on the magnetic field strength, spin, energy, direction of motion, neutrino mass, and the plasma parameters is analyzed. The results of investigations for the massive neutrino in the limiting case are compared with those obtained earlier by other authors for the massless left neutrino.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green’s function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. In this study, to shed some light onto the iterative nature of the Green’s function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]
Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. Finally, it is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach
Thermodynamic properties of the interacting homogeneous electron gas are calculated using a finite-temperature cumulant Green's function approach over a broad range of densities and temperatures up to the warm dense matter regime $T ~ T_F$, where $T_F$ is the Fermi degeneracy temperature. These properties can be separated into independent particle and exchange-correlation contributions, and our focus here is on the latter. In this work our approach is based on the Galitskii-Migdal-Koltun and electron number sum rules from the finite temperature many-body Green's function formalism, together with an extension of the cumulant Green's function to finite temperature. Previously this approach yielded exchange-correlation energies and potentials in good agreement with quantum Monte-Carlo calculations. Here the method is extended for various thermodynamic quantities including the chemical potential, total energy, Helmholtz free-energy, electronic equation of state, specific heat, and isothermal compressibility, which optionally include spin dependence. We find that the exchange-correlation contributions are weakly varying at low temperature but exhibit significant temperature dependence in the WDM regime, as well as a crossover from exchange- to correlation-dominated behavior. In contrast to the $T = 0^+$ limit, we also find that renormalization effects are largely but not completely suppressed at finite temperature. Comparisons with other approaches at various levels of approximation are also discussed.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Electron-phonon interaction in three-barrier nanosystems as active elements of quantum cascade detectors
The theory of electron tunneling through an open nanostructure as an active element of a quantum cascade detector is developed, which takes into account the interaction of electrons with confined and interface phonons. Using the method of finite-temperature Green’s functions and the electron-phonon Hamiltonian in the representation of second quantization over all system variables, the temperature shifts and electron-level widths are calculated and the contributions of different electron-phonon-interaction mechanisms to renormalization of the spectral parameters are analyzed depending on the geometrical configuration of the nanosystem. Due to weak electron-phonon coupling in a GaAs/Al{sub 0.34}Ga{sub 0.66}As-based resonant tunneling nanostructure, the temperature shift and rf field absorption peak width are not very sensitive to the electron-phonon interaction and result from a decrease in potential barrier heights caused by a difference in the temperature dependences of the well and barrier band gaps.
36 MATERIALS SCIENCE↗
Data driven analytic continuation for one particle spectral functions
In this proceeding, an idea is outlined suggesting a generic treatment on any type of input data for a numerical analytic continuation problem, which is needed when dynamical information is to be extracted from a calculationally convenient one particle imaginary time Green function. The quality of the resulting spectral function will rely only on the data to be treated, viz, data-driven. This is different from the Maximum Entropy or the Stochastic method which relies on an entropy term to guide convergence of the resulting spectral function.
36 MATERIALS SCIENCE↗
Effect of Gap Parameter on Electronic Heat Capacity and Magnetic Susceptibility of Graphene in the Presence of Holstein Phonons
Thermodynamic properties of gapped graphene-like structures by considering the effects of interaction between electrons and Holstein phonons have been studied. Particularly, we study the heat capacity and paramagnetic susceptibility of structures as a function of temperature within the Green’s function method with the help of Holstein model. The paramagnetic susceptibility and heat capacity can be derived by using density of states based on the Kubo formula. We have found the energy dependence of density of states for various values of gap in the presence of Holstein phonons. Finally, the temperature behaviors of specific heat and spin susceptibility of gapped graphene structure due to electron-phonon coupling have been investigated. Our results show the electron-phonon interaction leads to the appearance of a double van Hov singularity for each value of gap parameter. Also, electron-phonon coupling affects the value of heat capacity and magnetic susceptibility at low temperatures.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Modified Heisenberg model for the zig-zag structure in multiferroic RMn{sub 2}O{sub 5}
The class of RMn{sub 2}O{sub 5} (R = Ho, Tb, Y, Eu) compounds offers multiferroic properties where the refined magnetic zig-zag order breaks the inversion symmetry. Varying the temperature, the system undergoes a magnetic and a subsequent ferroelectric phase transition where the ferroelectricity is magnetically induced. We propose a modified anisotropic Heisenberg model that can be used as a tractable analytical model studying the properties of those antiferromagnetic zig-zag spin chains. Based on a finite temperature Green's function method, it is shown that the polarization is induced solely by different exchange couplings of the two different Mn{sup 4+} and Mn{sup 3+} magnetic ions. We calculate the excitation energy of the spin system for finite temperatures, which for its part determines the temperature dependent magnetization and polarization. The ferroelectric phase transition is manifested as a kink in the excitation energy. The variation of the polarization by an external magnetic field depends strongly on the direction of that field. Whereas, the polarization in b-direction increases with an external magnetic field as well in b-direction it can be switched for strong fields in a-direction. The results based on that modified Heisenberg model are in qualitative agreement with experimental data.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Josephson current in Fe-based superconducting junctions: Theory and experiment
Here we present a theory of the dc Josephson effect in contacts between Fe-based and spin-singlet s -wave superconductors. The method is based on the calculation of temperature Green's function in the junction within the tight-binding model. We calculate the phase dependencies of the Josephson current for different orientations of the junction relative to the crystallographic axes of Fe-based superconductor. Further, we consider the dependence of the Josephson current on the thickness of an insulating layer and on temperature. Experimental data for PbIn / Ba 1 – x K x ( FeAs ) 2 point-contact Josephson junctions are consistent with theoretical predictions for s ± symmetry of an order parameter in this material. The proposed method can be further applied to calculations of the dc Josephson current in contacts with other new unconventional multiorbital superconductors, such as Sr 2 RuO 4 and the superconducting topological insulator Cu x Bi 2 Se 3 .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Fully self-consistent finite-temperature $GW$ in Gaussian Bloch orbitals for solids
In this work, we present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equations are solved on the imaginary axis, without resorting to analytical continuation during the self-consistency. No quasiparticle approximation is employed and all matrix elements of the self-energy are explicitly evaluated. The method is tested by evaluating the band gaps of selected semiconductors and insulators. We show agreement with other, differently formulated, finite-temperature sc $GW$ implementations when finite-size corrections and basis-set errors are taken into account. By migrating computationally intensive calculations to graphics processing units, we obtain scalable results on large supercomputers with nearly optimal performance. Our work demonstrates the applicability of Gaussian orbital based sc $GW$ for ab initio correlated material simulations and provides a sound starting point for embedding methods built on top of $GW$.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Directional Point-Contact Josephson Junctions on Ba0.4K0.6(FeAs)2 Single Crystals
We investigated the Josephson effect between the conventional superconductor Pb0.7In0.3 and Ba0.4K0.6 (FeAs)2 single crystals by performing directional point-contact experiments. The junctions were irradiated with microwaves and the behavior of the Shapiro steps as a function of the square root of the microwave power was studied by means of the RSJ model extended to the nonautonomous case with an rf current-source term. The analysis reveals that, for current injection along the ab plane, the current-phase relation deviates from being simply described by the standard sin(Φ) (as we indeed observed along the c axis) and a dominant sin(2Φ) component is observed. The results are compared with a theory of the dc Josephson effect, formulated by using a method based on the calculation of temperature Green’s function in the junction within the tight-binding model (Burmistrova et al., Phys. Rev. B 91, 214501, 2015). The comparison shows that the experimental results here presented strongly favor an s ±-wave symmetry of the order parameter in this compound.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Analyzing the dependence of global cloud feedback on the spatial pattern of sea surface temperature change with a Green's function approach
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54 ENVIRONMENTAL SCIENCES↗
Tensor train continuous time solver for quantum impurity models
The simulation of strongly correlated quantum impurity models is a significant challenge in modern condensed matter physics that has multiple important applications. Thus far, the most successful methods for approaching this challenge involve Monte Carlo techniques that accurately and reliably sample perturbative expansions to any order. However, the cost of obtaining high precision through these methods is high. Recently, tensor train decomposition techniques have been developed as an alternative to Monte Carlo integration. In this study, we apply these techniques to the single-impurity Anderson model at equilibrium by calculating the systematic expansion in power of the hybridization of the impurity with the bath. Furthermore, we demonstrate the performance of the method in a paradigmatic application, examining the first-order phase transition on the infinite-dimensional Bethe lattice, which can be mapped to an impurity model through dynamical mean field theory. Our results indicate that using tensor train decomposition schemes allows the calculation of finite-temperature Green's functions and thermodynamic observables with unprecedented accuracy. The methodology holds promise for future applications to frustrated multiorbital systems, using a combination of partially summed series with other techniques pioneered in diagrammatic and continuous time quantum Monte Carlo.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green’s function methods: Theory and application to GW and GF2
One-particle Green’s function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green’s functions directly provide electronic energies and one-particle properties, such as dipole moment. However, the evaluation of two-particle properties, such as $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$, can be challenging because they require a solution of the computationally expensive Bethe–Salpeter equation to find two-particle Green’s functions. We demonstrate that the solution of the Bethe–Salpeter equation can be completely avoided. Applying the thermodynamic Hellmann–Feynman theorem to self-consistent one-particle Green’s function methods, we derive expressions for two-particle density matrices in a general case and provide explicit expressions for GF2 and GW methods. Such density matrices can be decomposed into an antisymmetrized product of correlated one-electron density matrices and the two-particle electronic cumulant of the density matrix. Cumulant expressions reveal a deviation from ensemble representability for GW, explaining its known deficiencies. We analyze the temperature dependence of $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$ for a set of small closed-shell systems. Interestingly, both GF2 and GW show a non-zero spin contamination and a non-zero fluctuation of the number of particles for closed-shell systems at the zero-temperature limit.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗