Ab initio path integral monte carlo simulation of the uniform electron gas in the high energy density regime

@article{Dornheim2020AbIP,
  title={Ab initio path integral monte carlo simulation of the uniform electron gas in the high energy density regime},
  author={Tobias Dornheim and Zhandos A. Moldabekov and Jan Vorberger and Simon Groth},
  journal={Plasma Physics and Controlled Fusion},
  year={2020},
  volume={62}
}
The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field correction have been provided both for warm dense matter [2019 J. Chem. Phys. 151 194104] and strongly coupled electron liquid [2020 Phys. Rev. B 101 045129] conditions based on exact ab initio path integral Monte Carlo (PIMC) simulations. In the present work, we… 

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References

SHOWING 1-10 OF 154 REFERENCES

Uniform electron gas at warm, dense matter conditions

A simple, practical model for computing the equilibrium thermodynamics and structure of the uniform electron gas (jellium) by classical strong-coupling methods is proposed. Conditions addressed are

Quantum Theory of the Electron Liquid

Modern electronic devices and novel materials often derive their extraordinary properties from the intriguing, complex behavior of large numbers of electrons forming what is known as an electron

Ab initio simulation of warm dense matter

Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is

The static local field correction of the warm dense electron gas: An ab initio path integral Monte Carlo study and machine learning representation.

This work presents extensive new path integral Monte Carlo (PIMC) results for the static LFC of the uniform electron gas, which are subsequently used to train a fully connected deep neural network.

Fermion sign problem in path integral Monte Carlo simulations: Quantum dots, ultracold atoms, and warm dense matter.

This paper presents a hands-on discussion of the FSP and investigates in detail its manifestation with respect to temperature, system size, interaction-strength and -type, and the dimensionality of the system.

Ab initio path integral Monte Carlo approach to the static and dynamic density response of the uniform electron gas

In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 121, 255001 (2018)] we have presented the first ab initio results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform

Configuration path integral Monte Carlo approach to the static density response of the warm dense electron gas.

It is demonstrated how the CPIMC formalism can be efficiently extended to the spatially inhomogeneous electron gas and presented the first data points and discussed finite size errors involved in the quantum Monte Carlo results for the SDRF in detail.

Static response and local field factor of the electron gas.

Worm algorithm and diagrammatic Monte Carlo: a new approach to continuous-space path integral Monte Carlo simulations.

A detailed description is provided of a new worm algorithm, enabling the accurate computation of thermodynamic properties of quantum many-body systems in continuous space, at finite temperature, within the general path integral Monte Carlo scheme.

Uniform electron gas at finite temperatures

We calculate the free energy of the quantum uniform electron gas for temperatures from near zero to 100 times the Fermi energy, approaching the classical limit. An extension of the Vashista-Singwi
...