Related papers: Assessing the Performance of Recent Density Functi…
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…
The electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
The recent non-empirical semi-local exchange functional of Armiento and K\"ummel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theory. The AK13 potential behaves analogously with the…
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…
VV10 is a powerful nonlocal density functional for long-range correlation that is used to include dispersion effects in many modern density functionals such as the meta-generalized gradient approximation (mGGA), B97M-V, the hybrid GGA,…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
Gamma strength functions (GSFs) and level densities (LDs) are essential ingredients of statistical nuclear reaction theory with many applications in astrophysics, reactor design, and waste transmutation. The aim of the present work is a…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation functionals such as PBE (Perdew-Burke-Ernzerhof) in predicting…
The conductance of bulk metal--insulator--metal junctions is evaluated by the Landauer formula using an \textit{ab initio} electronic structure calculated using a plane-waves basis set within density-functional theory (DFT) and beyond,…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…