相关论文: Benchmarking density functional approximations for…
Disorder-induced spectral correlations of mesoscopic quantum systems in the non-diffusive regime and their effect on the magnetic susceptibility are studied. We perform impurity averaging for non-translational invariant systems by combining…
A brief account of the zero temperature magnetic response of a system of strongly correlated electrons in strong magnetic field is given in terms of its quasiparticle properties. The scenario is based on the paramagnetic phase of the…
We present a microscopic study of the low-lying states of five odd-mass nuclei of particular interest for experimental searches of atomic electric dipole moments (EDMs): $^{129}$Xe, $^{199}$Hg, $^{225}$Ra, $^{229}$Th, and $^{229}$Pa. The…
The prospects for shielding ultracold, paramagnetic, dipolar molecules from inelastic and chemical collisions are investigated. Molecules placed in their first rotationally excited states are found to exhibit effective long-range repulsion…
We develop a general formalism to describe the interactions between a discrete set of plasmonic resonators mediated by the electromagnetic field. The resulting system of equations for closely-spaced meta-atoms represents a cooperative…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
Two-dimensional coherent spectroscopy (2DCS) is an established method for characterizing molecules and has been proposed in the THz regime as a new tool for probing exotic excitations of quantum magnets; however, the precise nature of the…
We point out that a typical two-electron distribution function in atoms and molecules often called the intracule depends sensitively on the electron-electron repulsion which leads to the so-called Coulomb correlation. The difference between…
We develop a model for ferromagnetic resonance in systems with competing uniaxial and cubic anisotropies. This model applies to (i) magnetic materials with both uniaxial and cubic anisotropies, and (ii) magnetic nanoparticles with effective…
Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
We revisit the theory of magnetoresistance for a system of nanoscopic magnetic granules in metallic matrix. Using a simple model for the spin dependent perturbation potential of the granules, we solve Boltzmann equation for the spin…
Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…
Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently been introduced into CCS to account for near degeneracies…
Molecular nanomagnets are systems with a vast phenomenology and are very promising for a variety of technological applications, most notably spintronics and quantum information. Their low-energy spectrum and magnetic properties can be…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Pulsars can act as an excellent probe of the Milky Way magnetic field. The average strength of the Galactic magnetic field component parallel to the line of sight can be estimated as $\langle B_\parallel \rangle = 1.232 \,…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…