Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

Abstract

A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the lattice constant, bulk modulus, and cohesive energy of solids. Particular attention will be paid to the functionals MGGA_MS2 [J. Sun et al., J. Chem. Phys. 138, 044113 (2013)], mBEEF [J. Wellendorff et al., J. Chem. Phys. 140, 144107 (2014)], and SCAN [J. Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] that are approximations of the meta-generalized gradient type and were developed with the goal to be universally good. Another goal is also to determine for which semilocal functionals and groups of solids it is beneficial (or not necessary) to use the Hartree-Fock exchange or a dispersion correction term.

References in corpus (38)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• A Higher-Accuracy van der Waals Density Functional
• A More Accurate Generalized Gradient Approximation for Solids
• Perspective on density functional theory
• Nonlocal van der Waals density functional: The simpler the better
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• Assessing the Performance of Recent Density Functionals for Bulk Solids
• van der Waals forces in density functional theory: The vdW-DF method
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
• Van der Waals density functional: an appropriate exchange functional
• The nature and strength of inter-layer binding in graphite
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
• Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence
• Are we van der Waals ready?
• Testing several recent van der Waals density functionals for layered structures
• Functional form of the generalized gradient approximation for exchange: The PBE$\alpha$ functional
• The random phase approximation applied to solids, molecules, and graphene-metal interfaces: From weak to strong binding regimes
• Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional
• Quantum Monte Carlo applied to solids
• A van der Waals density functional for solids
• On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors
• Van der Waals density-functional theory study for bulk solids with BCC, FCC, and diamond structures
• Semiclassical atom theory applied to solid-state physics
• Nonlocal van der Waals functionals: The case of rare-gas dimers and solids
• Systematic investigation of a family of gradient-dependent functionals for solids
• Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
• False Prediction of Fundamental Properties of Metals by Hybrid Functionals

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• Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
• Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles
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• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Assessment of a nonempirical semilocal density functional on solids and surfaces
• Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
• Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
• Space partitioning of exchange-correlation functionals with the projector augmented-wave method
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• Test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
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• Implementation of self-consistent MGGA functionals in augmented plane wave based methods
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• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
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