Related papers: Muffin Tin Orbitals of Arbitrary Order
The debate over the orbital order in layered triangular lattice system NaTiO$_2$ has been rekindled by the recent experiments of McQueen, et al. \cite{cava} on NaVO$_2$ ({\em Phys. Rev. Lett.} {\bf 101}, 166402 (2008)). In view of this, the…
We present a unified approach to (bi-)orthogonal basis sets for gravitating systems. Central to our discussion is the notion of mutual gravitational energy, which gives rise to the self-energy inner product on mass densities. We consider a…
Rich properties of systems with strongly correlated electrons, such as transition metal oxides, is largely connected with an interplay of different degrees of freedom in them: charge, spin, orbital ones, as well as crystal lattice. Specific…
The extended boundary condition method can be formulated to study plane-wave scattering by an ellipsoid composed of an orthorhombic dielectric-magnetic material whose relative permittivity dyadic is a scalar multiple of its relative…
Introducing partial sum rules for the optical multiplet transitions, we outline a unified approach to magnetic and optical properties of strongly correlated transition metal oxides. On the example of LaVO$_3$ we demonstrate how the…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
The present work develops a framework to derive piecewise polynomial measures arising from invariant measures on adjoint orbits in the context of compact and semisimple Lie groups. These measures are computed from orbital integrals via…
We derive the rate of change of the mean motion up to the second post-Newtonian order for inspiralling compact binaries with spin, mass quadrupole and magnetic dipole moments on eccentric orbits. We give this result in terms of orbital…
We address the importance of the modern theory of orbital magnetization for spintronics. Based on an all-electron first-principles approach, we demonstrate that the predictive power of the routinely employed "atom-centered" approximation is…
In this communication we study the equilibrium shapes and energetics of Cu clusters of various sizes upto 20 atoms using the Full-Potential Tight Binding Muffin-tin Orbitals Molecular Dynamics. We compare our results with earlier works by…
The linear- and quadratic-in-spin contributions to the binding potential and gravitational-wave flux from binary systems are derived to next-to-next-to-leading order in the Post-Newtonian (PN) expansion of general relativity, including…
Because the distant retrograde orbits dynamics inherently depends on special functions, approximate analytical solutions in the literature are commonly constrained to providing rough approximations of the qualitative behavior. We rely on…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
Recently we derived the next-to-next-to-leading order post-Newtonian Hamiltonians at spin-orbit and spin(1)-spin(2) level for a binary system of compact objects. In this talk the derivation of them will be shortly outlined at an…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
We introduce analysis of orbital parities as a concept and a tool for understanding radicals. Based on fundamental reduced one- and two-electron density matrices, our approach allows us to evaluate a total measure of radical character and…
We report equations of motion for the occupation numbers of natural spin orbitals and show that adiabatic extensions of common functionals employed in ground-state reduced-density-matrix-functional theory have the shortcoming of leading…
We develop a general formalism for computing classical observables for relativistic scattering of spinning particles, directly from on-shell amplitudes. We then apply this formalism to minimally coupled Einstein-gravity amplitudes for the…