Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
نویسندگان
چکیده
منابع مشابه
Accurate 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...
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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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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2014
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.112.076403