相关论文: Rotational $g$ factors and Lorentz forces of molec…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
A unified approach to the calculation of dispersive forces on ground-state bodies and atoms is given. It is based on the ground-state Lorentz force density acting on the charge and current densities attributed to the polarization and…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The site-dependent g factor of a single magnetic molecule, with intramolecular resolution, is demonstrated for the first time by low-temperature, high-magnetic-field scanning tunneling microscopy of dehydrogenated Mn-phthalocyanine…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
We present a magneto-photoluminescence study of individual vertically stacked InAs/GaAs quantum dot pairs separated by thin tunnel barriers. As an applied electric field tunes the relative energies of the two dots, we observe a strong…
A new mechanism is described, analyzed and visualized, for the dissipation of suprathermal rotation energy of molecules in magnetic fields, a necessary condition for their alignment. It relies upon the Lorentz force perturbing the motion of…
The magnetic moment of the proton is calculated using a geometric unified theory. The geometry determines a generalized Pauli equation showing anomalous terms due to the triplet proton structure. The theoretical result gives a bare…
The macroscopic equations of Maxwell combined with a generalized form of the Lorentz law are a complete and consistent set; not only are these five equations fully compatible with the special theory of relativity, they also conform with the…
If a macromolecule is described by curvilinear coordinates or rigid constraints are imposed, the equilibrium probability density that must be sampled in Monte Carlo simulations includes the determinants of different mass-metric tensors. In…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
We have formulated the quasipotential method for the calculation of the relativistic and radiative corrections to the magnetic moment of the two-particle bound state in the case of particles with arbitrary spin. It is shown that the…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
The study of the magnetic properties of atoms and nuclei was performed. A linear dependence between the strength of the magnetic field at the nucleus and the effective charge divided by the major quantum number were analyzed and explained.…
The purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurational Self-Consistent Field (MCSCF) level…
Strong magnetic fields are expected to significantly modify the pulsation frequencies of waves propagating in the cores of red giants or in the radiative envelopes of intermediate- and high-mass main-sequence stars. We calculate the g-mode…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…