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arXiv · 1501.00902

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels

Christopher E. Patrick·Kristian S. Thygesen
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Abstract

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently-introduced renormalized adiabatic local-density approximation (rALDA) and also kernels which (a) satisfy known exact limits of the HEG, (b) carry a frequency dependence or (c) display a 1/$k^2$ divergence for small wavevectors. After generalizing the kernels to inhomogeneous systems through a reciprocal-space averaging procedure, we calculate the lattice constants and bulk moduli of a test set of 10 solids consisting of tetrahedrally-bonded semiconductors (C, Si, SiC), ionic compounds (MgO, LiCl, LiF) and metals (Al, Na, Cu, Pd). We also consider the atomization energy of the H$_2$ molecule. We compare the results calculated with different kernels to those obtained from the random-phase approximation (RPA) and to experimental measurements. We demonstrate that the model kernels correct the RPA's tendency to overestimate the magnitude of the correlation energy whilst maintaining a high-accuracy description of structural properties.

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Christopher E. Patrick, Kristian S. Thygesen. 2015-01-05. Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels. https://doi.org/10.1063/1.4919236

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