High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

Starrett, C. E.

doi:10.1103/physreve.97.053205

Cited by 18 publications

(11 citation statements)

References 42 publications

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“…The link between the multiple scattering model and the average atom was explored in Ref. [35]. In short, the average atom model is obtained from RSGF by ignoring the multi-site Green's function, setting the Shown are the results from the RSGF method, where the "noise" is due to averaging over MD frames.…”

Section: B Equation Of Statementioning

confidence: 99%

Real-Space Green's functions for Warm Dense Matter

Laraia,

Hanson,

Shaffer

et al. 2021

Preprint

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Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting applications from astrophysics to fusion energy research.Here we explore the real-space Green's function method as a technique for solving the Kohn-Sham density functional theory equations under warm dense matter conditions. We find the method to be tractable and accurate throughout the density and temperature range of interest, in contrast to other approaches. Good agreement on equation of state is found when comparing to other methods, where they are thought to be accurate.

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Section: B Equation Of Statementioning

confidence: 99%

Real-Space Green's functions for Warm Dense Matter

Laraia,

Hanson,

Shaffer

et al. 2021

Preprint

Self Cite

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“…For bound states, the concept of bands instead of isolated states (which give a δ-function contribution to some g (ε)) has already been used in a number of AA models [55][56][57][58]. Regarding states above threshold, some preliminary works have explored the modification of the DOS due to neighbors using multiple scattering theory [59][60][61]. While this is in the spirit of our work, our aim is to avoid the huge complexity it adds.…”

Section: The Avion Modelmentioning

confidence: 99%

Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models

Massacrier,

Böhme,

Vorberger

et al. 2021

Preprint

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Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data. However, at high pressure, predictions from AA models have been shown to disagree with results from ab initio computer simulations. Here we reconcile these deviations by developing an innovative type of AA model, AvIon, that computes the electronic eigenstates with novel boundary conditions within the ion sphere. Bound and free states are derived consistently. We drop the common AA image that the free-particle spectrum starts at the potential threshold, which we found to be incompatible with ab initio calculations. We perform ab initio simulations of crystalline and liquid carbon and aluminum over a wide range of densities and show that the computed band structure is in very good agreement with predictions from AvIon.

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“…In considering only weak external forces, the former is of no consequence, but the latter implies that the qLFP equation involves a semi-classical view of scattering inherited from the UU equation. Another possible interpretation is that a binary collision picture requires the wavelength of electrons must be small compared to the effective range of interactions, otherwise the electrons will simultaneously diffract off many scatterers, the so-called multiplescattering effect [37,38].…”

Section: Theorymentioning

confidence: 99%

A Model of Electron Transport in Dense Plasmas Spanning Temperature Regimes

Shaffer,

Starrett

2020

Preprint

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We present a new model of electron transport in warm and hot dense plasmas which combines the quantum Landau-Fökker-Planck equation with the concept of mean-force scattering. We obtain electrical and thermal conductivities across several orders of magnitude in temperature, from warm dense matter conditions to hot, nondegenerate plasma conditions, including the challenging crossover regime between the two. The small-angle approximation characteristic of Fökker-Planck collision theories is mitigated to good effect by the construction of accurate effective Coulomb logarithms based on mean-force scattering, which allows the theory to remain accurate even at low temperatures, as compared with high-fidelity quantum simulation results. Electron-electron collisions are treated on equal footing as electron-ion collisions, and their accurate treatment is found to be essential for hydrogen, and is expected to be important other low-Z elements. We find that electron-electron scattering remains influential to the value of the thermal conductivity down to temperatures somewhat below the Fermi energy. The accuracy of the theory seems to falter only for the behavior of the thermal conductivity at very low temperatures due to a subtle interplay between the Pauli exclusion principle and the small-angle approximation as they pertain to electron-electron scattering. Even there, the model is in fair agreement with ab initio simulations.

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High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

Cited by 18 publications

References 42 publications

Real-Space Green's functions for Warm Dense Matter

Real-Space Green's functions for Warm Dense Matter

Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models

A Model of Electron Transport in Dense Plasmas Spanning Temperature Regimes

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