Related papers: Simulation of Heme using DFT+U: a step toward accu…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…
I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$…
Half-metallicity, low magnetic damping and high curie temperature (TC) are crucial for application in spintronics and full Heusler alloys in this regard exhibit remarkable properties. Herein, we have considered Co2FeAl (CFA) and Fe2CoAl…
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 debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
We performed comparative analysis for DFT+$U$ functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO$_4$ and Sr$_2$IrO$_4$ as examples, we investigated the results out of two formalisms based on…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
Adsorption of gaseous species, and in particular of hydrogen atoms, on graphene is an important process for the chemistry of this material. At the equilibrium geometry, the H atom is covalently bonded to a carbon that puckers out from the…
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…
Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…
Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…
The Quantum Fourier transform (QFT) is a key ingredient in most quantum algorithms. We have compared various spin-based quantum computing schemes to implement the QFT from the point of view of their actual time-costs and the accuracy of the…
We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
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…
We present a modified version of the Judd-Ofelt theory, which describes the intensities of f-f transitions for trivalent lanthanide ions (Ln$^{3+}$) in solids. In our model, the properties of the dopant are calculated with well-established…