Related papers: Muon contact hyperfine field in metals: A DFT calc…

We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…

Transverse-field muon-spin rotation ($\mu$SR) experiments were performed on a single crystal sample of the non-centrosymmetric system MnSi. The observed angular dependence of the muon precession frequencies matches perfectly the one of the…

We present the isospin- and angular-momentum-projected nuclear density functional theory (DFT) and its applications to the isospin-breaking corrections to the superallowed beta-decay rates in the vicinity of the N=Z line. A preliminary…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…

Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…

We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…

Recent progress in the microscopic description of rotational properties within covariant density functional theory (CDFT) is presented. It is shown that it provides an accurate description of rotational bands both in the paired regime at…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

We present results of systematic calculations of the isospin-symmetry-breaking corrections to the superallowed I=$0+,T=1 --> I=0+,T=1 beta-decays, based on the self-consistent isospin- and angular-momentum-projected nuclear density…

In this paper, we systematically investigate the general dark matter-electron interactions within the framework of effective field theories (EFT). We consider both the non-relativistic (NR) EFT and the relativistic EFT descriptions of the…

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…

We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…

Understanding (and controlling) hyperfine interactions in semiconductor nanostructures is important for fundamental studies of material properties as well as for quantum information processing with electron, hole, and nuclear-spin states.…

A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay…

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…

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 report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…