Accurate semilocal density functional for condensed matter physics and quantum chemistry

Abstract

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

6 pages, two figures, Physical Review Letters, 2016

References in corpus (4)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
• Performance of a non-empirical meta-GGA density functional for excitation energies

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• Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Frequency-dependent dielectric function of semiconductors with application to physisorption
• Assessment of a nonempirical semilocal density functional on solids and surfaces
• Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles