منابع مشابه
Multiplet ligand-field theory using Wannier orbitals
Many electronic properties of solids can now be described ab initio, thanks to the advent of powerful computers and the development of ingenious methods, such as density-functional theory (DFT) with local density (LDA) or generalized gradient (GGA) approximations, LDA+HubbardU (LDA+U), quantum chemical methods, dynamic mean-field theory, quantum Monte-Carlo simulations, and exact diagonalizatio...
متن کاملTopological phases of dipolar particles in elongated Wannier orbitals.
We show that topological phases with fractional excitations can occur in two-dimensional ultracold dipolar gases on a particular class of optical lattices. Because of the dipolar interaction and lattice confinement, a quantum dimer model emerges naturally as the effective theory describing the low-energy behaviors of these systems under well-controlled approximations. The desired hierarchy of i...
متن کاملA Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
An ab initio Wannier-function-based approach to electronic groundstate calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock groundstate energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it i...
متن کاملWannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges.
Most d(0) transition metal (TM) oxides exhibit anomalously large Born dynamical charges associated with off-centering or motion of atoms along the TM-O chains. To understand their chemical origin, we introduce "Wannier orbital overlap population" (WOOP) and "Wannier orbital position population" (WOPP) in terms of the Wannier function based description of electronic structure obtained within fir...
متن کاملPhotonic crystal device sensitivity analysis with Wannier basis gradients.
We present a powerful sensitivity analysis method for devices in a photonic crystal. The method is based on a Wannier basis field expansion and efficient matrix analysis techniques for finding eigenvalue and transmission gradients with respect to the perturbation. The method permits fast analysis of a large number of dielectric perturbation situations for multiple devices in a photonic crystal....
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2021
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0032605