Related papers: Does hybrid density functional theory predict a no…
The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground state is…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
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…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
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…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
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…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
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.…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
By combining the local density approximation (LDA) with dynamical mean field theory (DMFT), we report a systematic analysis of the spectral properties of $\delta$-plutonium with varying $5f$ occupancy. The LDA Hamiltonian is extracted from…
We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems such as BiFeO$_{3}$ and orthorhombic HoMnO$_{3}$, respectively,…
Hybrid functionals, which mix a fraction of Hartree-Fock (HF) exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy of the…