Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas
نویسندگان
چکیده
منابع مشابه
Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.
The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlatio...
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In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 117, 156403 (2016)PRLTAO0031-900710.1103/PhysRevLett.117.156403], we presented the first quantum Monte Carlo (QMC) results for the warm dense electron gas in the thermodynamic limit. However, a complete parametrization of the exchange-correlation free energy with respect to density, temperature, and spin polarization remained out of reach...
متن کاملAccurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations.
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin polarization, is derived via thermodynamic analysis of recent restricted path integral Monte Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density fu...
متن کاملImportance of finite-temperature exchange correlation for warm dense matter calculations.
The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.110...
متن کاملPath-integral Monte Carlo simulation of the warm dense homogeneous electron gas.
We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r(s) ≡ (3/4πn)(1/3)a(0)(-1) = 1.0-40.0 and Θ ≡ T/T(F) = 0.0625-8.0) using restricted path-integral Monte Carlo simulations. Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parametri...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2016
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.117.115701