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Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT). We present comparisons between the theoretical and…
Finding the true magnetic structure at given external conditions is crucial for describing magnetic materials and predicting their properties. This is especially important for high-throughput screening of potentially good magnets that…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
We study the energy spectrum of the composite magnetic monopole (CMM) in the model originally constructed in arXiv:1608.06951 to examine how the applicability of the weak gravity conjecture (WGC) propagates to lower energy scales in the…
The practical utility of M{\o}ller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularized orbital-optimized MP2 orbitals and scaling of MP3…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We study the properties of 2+1d conformal field theories (CFTs) in a background magnetic field. Using generalized particle-vortex duality, we argue that in many cases of interest the theory becomes gapped, which allows us to make a number…
Cluster magnetic multipoles are order parameters that describe the symmetry of spin arrangements in magnetic materials. High-order multipoles are particularly important in non-collinear antiferromagnets, where they determine key physical…
The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
We present a Bayesian maximum likelihood analysis of Faraday rotation measure (RM) maps of extended radio sources to determine magnetic field power spectra in clusters of galaxies. Using this approach, it is possible to determine the…
Cobalt ferrite (CoFe$_2$O$_4$) is a prototypical ferrimagnetic spinel oxide whose exceptional magnetic anisotropy, magnetoelastic coupling, and thermal stability underpin applications in spintronics, magnetic hyperthermia, energy…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…