Related papers: Remarkably strong magnetic response in molecules w…
Super-high-\k{appa} materials that exhibit exceptionally high dielectric permittivity are recognized as potential candidates for a wide range of next-generation photonic and electronic devices. Generally, the high dielectricity for…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
Using a combination of density functional theory and dynamical mean field theory we show that electric polarization and magnetism are strongly intertwined in (TMTTF)$_2$-$X$ (X$=$PF$_6$, As$F_6$, and SbF$_6$) organic crystals and they…
The magnetism of most biological systems has not been characterized, which directly impedes our understanding of many magnetic field-related phenomena, including magnetoreception and magnetic bio-effects. Here we measured the magnetic…
Electromagnetic interactions serve as essential probes for studying and testing our understanding of the atomic nucleus, as they reveal emergent properties across the nuclear chart. We analyse their corresponding observables, which relate…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
We present a generic framework for describing interacting, spinning, active polar particles, aimed at modelling dense cell aggregates, where cells are treated as polar, rotating objects that interact mechanically with one another and their…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
We use the nuclear density functional theory to determine nuclear electric quadrupole and magnetic dipole moments in all one-particle and one-hole neighbours of eight doubly magic nuclei. We align angular momenta along the intrinsic…
Symmetry formulated by group theory plays an essential role with respect to the laws of nature, from fundamental particles to condensed matter systems. Here, by combining symmetry analysis and tight-binding model calculations, we elucidate…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
The formation of nanoscale domains (NDs) in correlated liquids and the emerging collective magnetic properties have been suggested as key mechanisms governing ion transport under external magnetic fields (eMFs). However, the molecular-level…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…
The collective behaviour of confluent cell sheets is strongly influenced both by polar forces, arising through cytoskeletal propulsion and by active inter-cellular forces, which are mediated by interactions across cell-cell junctions. We…
We show that the analytic structure of the dynamical xc kernels of semiconductors and insulators can be sensed in terms of its poles which mark physically relevant frequencies of the system where the counter-phase motion of discrete…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
The synthesis of molecular magnets has undergone rapid progress in recent years. Each of the identical molecular units can contain as few as two and up to several dozens of paramagnetic ions (spins). Although these materials appear as…
Polar magnetism is present when ions occupy sites that are not centres of inversion symmetry. Fortunately, such magnetization contributes to neutron scattering that is the bedrock of magnetic structure determinations. Experiments in which…
Magnetoelectrics often possess ions located in noncentrosymmetric surroundings. Based on this fact we suggest a microscopic model of magnetoelectric interaction and show that the spin-orbit coupling leads to spin-dependent electric dipole…