相关论文: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN)…
We assess the accuracy and computational efficiency of the recently developed meta-generalized gradient approximation (metaGGA) functional, the restored regularized strongly constrained and appropriately normed (r$^2$SCAN), in transition…
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized…
A recent modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional mostly eliminates numerical instabilities and attendant integration grid sensitivities exhibited by SCAN.…
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^2$SCAN revision of the strongly constrained and…
Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…
The recent major modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better spin-crossover electronic energies (high spin minus low…
The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided that experimental reference data on well-defined single-crystal surfaces and…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form (r$^2$SCAN) has been…
The SCAN meta-GGA exchange-correlation functional [Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single orbital electron densities…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…
Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed Strongly Constrained and Appropriately Normed (SCAN) density functional. In this…
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…
Recent investigations have found that the strongly constrained and appropriately normed (SCAN) meta-GGA exchange-correlation functional significantly over-magnetizes elemental Fe, Co, and Ni solids. For the paradigmatic case, bcc Fe, the…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…