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…
26 Citations
Extraction of the frequency moments of spectral densities from imaginary-time correlation function data
- Physics
- 2023
We introduce an exact framework to compute the positive frequency moments M ( α ) ( q ) = (cid:104) ω α (cid:105) of different dynamic properties from imaginary-time quantum Monte Carlo data. As a…
Ab Initio Static Exchange-Correlation Kernel across Jacob's Ladder without Functional Derivatives.
- Computer ScienceJournal of chemical theory and computation
- 2023
The presented framework is capable to capture nontrivial effects such as XC-induced isotropy breaking in the density response of hydrogen at large wave numbers, and has important implications for the development of new functionals that are designed for the application at extreme temperatures.
Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
- PhysicsPhysical Review E
- 2023
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem…
Electronic Density Response of Warm Dense Matter
- Environmental Science
- 2022
Matter at extreme temperatures and pressures — commonly known as warm dense matter (WDM) in the literature — is ubiquitous throughout our Universe and occurs in a number of astrophysical objects such…
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
- Physics
- 2022
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically…
Analyzing X-ray Thomson scattering experiments of warm dense matter in the imaginary-time domain: theoretical models and simulations
- Physics
- 2022
The rigorous diagnostics of experiments with warm dense matter (WDM) is notoriously difficult. A key method is given by X-ray Thomson scattering (XRTS), but the interpretation of XRTS measurements is…
Ab initio Computation of the Static Exchange–Correlation Kernel of Real Materials: From Ambient Conditions to Warm Dense Matter
- Physics
- 2022
The electronic exchange—correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical…
Spin-resolved density response of the warm dense electron gas
- PhysicsPhysical Review Research
- 2022
We present extensive new ab initio path integral Monte Carlo (PIMC) results for the spin-resolved density response of the uniform electron gas (UEG) at warm dense matter conditions. This allows us to…
The Uniform Electron Gas at High Temperatures: Ab Initio Path Integral Monte Carlo Simulations and Analytical Theory
- MathematicsSSRN Electronic Journal
- 2022
Benchmarking exchange-correlation functionals in the spin-polarized inhomogeneous electron gas under warm dense conditions
- PhysicsPhysical Review B
- 2022
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC)…
References
SHOWING 1-10 OF 154 REFERENCES
Uniform electron gas at warm, dense matter conditions
- Physics
- 2013
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
- Physics
- 2005
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
- Physics
- 2019
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.
- Computer ScienceThe Journal of chemical physics
- 2019
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.
- PhysicsPhysical review. E
- 2019
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
- PhysicsPhysical Review B
- 2019
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.
- PhysicsThe Journal of chemical physics
- 2017
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.
- Physics, MedicinePhysical review letters
- 1995
Worm algorithm and diagrammatic Monte Carlo: a new approach to continuous-space path integral Monte Carlo simulations.
- PhysicsPhysical review. E, Statistical, nonlinear, and soft matter physics
- 2006
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
- Physics
- 2013
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…