Related papers: Natural orbital functional for multiplets
We present a practical algorithm to compute models of rational functions with minimal resultant under conjugation by fractional linear transformations. We also report on a search for rational functions of degrees 2 and 3 with rational…
Spectra of one-electron and collective excitations in narrow-band ferromagnets with unquenched orbital moments are calculated in various theoretical models. The interaction of spin and orbital excitations with conduction electrons results…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
Aperiodicity and un-conventional rotational symmetries allow quasicrystalline structures to exhibit unprecedented physical and functional properties. In magnetism, artificial ferromagnetic quasicrystals exhibited knee anomalies suggesting…
The time-dependent Schrodinger equation of a many particle spin system consisting of an electron in a quantum dot interacting with the spins of the nuclei (N) in the dot due to hyperfine interaction is solved exactly for a given arbitrary…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
The heavy-fermion system $\mathrm{UTe_2}$ is a candidate for spin-triplet superconductivity, which is of considerable interest to quantum engineering. Among the outstanding issues is the nature of the pairing state. A recent surprising…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
We present a non-canonically symplectic integration scheme tailored to numerically computing the post-Newtonian motion of a spinning black-hole binary. Using a splitting approach we combine the flows of orbital and spin contributions. In…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We present a multiloop pseudofermion functional renormalization group (pffRG) approach to quantum spin systems. As a test case, we study the spin-$\tfrac{1}{2}$ Heisenberg model on the kagome lattice, a prime example of a geometrically…
Motivated by the recent activities on the Ni-based diamond lattice antiferromagnet NiRh$_2$O$_4$, we theoretically explore on a general ground the unique spin and orbital physics for the Ni$^{2+}$ ions with a $3d^8$ electron configuration…
The nuclear magnetic resonance (NMR) spectrum of spin-3/2 nuclei in a static magnetic field aligned with one of the electric field gradient (EFG) principal axes is developed analytically, based on fictitious spin-1/2 formalism. Compact…
A molecular description for magic-number configurations of interacting electrons in a quantum dot in high magnetic fields developed by one of the authors has been elaborated for four, five and six electron dots. For four electrons, the…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…