Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids

Abstract

The Pauli kinetic energy enhancement factor $\alpha =(\tau -{\tau }^W)/{\tau }^{unif}$ is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exchange-correlation (XC) energy functionals, including the very successful strongly constrained and appropriately normed (SCAN) semilocal functional. Another meta-GGA functional, known as MGGAC [Phys. Rev. B 100, 155140 (2019)], is also proposed in recent time depending only on the $\alpha$ ingredient and based on the generalization of the Becke-Roussel approach with the cuspless hydrogen exchange hole density. The MGGAC functional is proved to be a very useful and competitive meta-GGA semilocal functional for electronic structure properties of solids and molecules. Based on the successful implication of the ingredient $\alpha$, which is also useful to construct the one-electron self-interaction free correlation energy functional, here we propose revised correlation energy for MGGAC exchange functional which is more accurate and robust, especially for the high and low-density limits of the uniform density scaling. The present XC functional, named as revised MGGAC (rMGGAC), shows an impressive improvement for the structural and energetic properties of solids compared to its previous version. Moreover, the assessment of the present constructed functional shows to be quite useful in solid-state physics in terms of addressing several current challenging solid-state problems.

References in corpus (55)

• Van der Waals heterostructures
• 2D materials and van der Waals heterostructures
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
• Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C_{60} device
• Magnetic Correlations at Graphene Edges
• SCAN+rVV10: A promising van der Waals density functional
• Indirect-to-direct band-gap crossover in few-layer MoTe${}_2$
• Enhancement of Carrier Mobility in Semiconductor Nanostructures by Dielectric Engineering
• Graphene on transition-metal dichalcogenides: a platform for proximity spin-orbit physics and optospintronics
• Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
• 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
• Van der Waals spin valves
• Testing several recent van der Waals density functionals for layered structures
• Variation of the fundamental band gap nature in curved two-dimensional WS2
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Accurate semilocal density functional for condensed matter physics and quantum chemistry
• Exact-exchange energy density in the gauge of a semilocal density functional approximation
• Gedanken Densities and Exact Constraints in Density Functional Theory
• Re-thinking CO adsorption on transition-metal surfaces: Density-driven error?
• Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids
• Meta-GGA Performance in Solids at Almost GGA Cost
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Meta-GGA exchange-correlation functional with a balanced treatment of nonlocality
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
• Shortcomings of meta-GGA functionals when describing magnetism
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Enhancing the efficiency of density functionals with a novel iso-orbital indicator
• 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
• Relevance of coordinate and particle-number scaling in density functional theory
• Semilocal density functional theory with correct surface asymptotics
• Assessment of a nonempirical semilocal density functional on solids and surfaces
• Deterministic and Unambiguous Dense Coding
• Dimensional crossover of the exchange-correlation energy at the semilocal level
• Capacitance-Power-Hysteresis Trilemma in Nanoporous Supercapacitors
• Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
• Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
• Position-dependent exact-exchange energy for slabs and semi-infinite jellium
• Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
• Adiabatic-Connection-Fluctuation-Dissipation approach to the long-range behavior of the exchange-correlation energy at metal surfaces: A numerical study for jellium slabs
• A Density Difference Based Analysis of Orbital--Dependent Exchange--Correlation Functionals
• Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals
• Near-locality of exchange and correlation density functionals for 1- and 2-electron systems
• Performance of a nonempirical exchange functional from the density matrix expansion: comparative study with different correlation
• Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
• Methods to generate the reference total and Pauli kinetic potentials
• Comparative study of semilocal density functionals on solids and surfaces
• Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional

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• Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
• Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
• Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals