相关论文: DFT+{\mu}: Density Functional Theory for Muon Site…

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…

Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…

Amato {\it et al.} have reported transverse field muon spin rotation experiments performed on single crystal of MnSi in a single magnetic field of 5200 Oe at a single temperature of 50 K. They present the angular dependence of the muon…

Muon-spin relaxation (\mu SR) is a sensitive probe of magnetism, but its utility can be severely limited by the lack of knowledge of the muon implantation site and the extent to which the muon perturbs its host. We demonstrate…

In this short review, we attempt to give a comprehensive discussion of studies performed to date by muon-spin spectroscopy (more precisely the relaxation and rotation technique, also know as \muSR technique) on the recently discovered…

With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…

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…

The focus of this paper is on recent progress in muon spin rotation (muSR) studies of the vortex cores in type-II superconductors. By comparison of muSR measurements of the vortex core size in a variety of materials with results from…

A systematic comparative study has been performed to better understand DFT$+U$ (density functional theory + $U$) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy…

We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…

We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…

We report muon spin rotation measurements of the local magnetic susceptibility around a positive muon in the paramagnetic state of the quasi one-dimensional spin 1/2 antiferromagnet KCuF$_3$. Signals from two distinct sites are resolved…

In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…

Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatures is quite challenging. In this paper, we show a density…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

We report a comprehensive muon spin rotation ($\mu$SR) study of the prototypical magnetoelectric antiferromagnet Cr$_2$O$_3$. We find the positively charged muon ($\mu^+$) occupies several distinct interstitial sites, and displays a rich…