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

Journal Article · Mon Sep 14 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4919236· OSTI ID:22416232

Patrick, Christopher E., E-mail: [e-mail]; Thygesen, Kristian S., E-mail: [e-mail] ^[1]

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1. Center for Atomic-Scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK—2800 Kongens Lyngby (Denmark)

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{sup 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{sub 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.

• OSTI ID: 22416232
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALUMINIUM
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
ELECTRON CORRELATION
ELECTRON GAS
FREQUENCY DEPENDENCE
LATTICE PARAMETERS
LITHIUM CHLORIDES
LITHIUM FLUORIDES
MAGNESIUM OXIDES
MOLECULES
PALLADIUM
RANDOM PHASE APPROXIMATION
RENORMALIZATION
SEMICONDUCTOR MATERIALS
SILICON CARBIDES