Related papers: Tight-binding 'dihedral orbitals' approach to elec…
Using the strong coupling diagram technique for calculating the electron Green's function of the two-dimensional Hubbard model we have summed infinite sequences of ladder diagrams, which describe interactions of electrons with spin and…
We develop a biorthogonal linear-scaling algorithm for a transcorrelated method based on the localized nature of transformed orbitals. The transcorrelated method, which employs a similarity-transformed Hamiltonian referred to as a…
Using the fermion-spin transformation to implement spin-charge separation of constrained electrons, a model of two $t-J$ chains with interchain single-electron hopping is studied by abelian bosonization. After spin-charge decoupling the…
The method of generating functional is generalized to the case of strongly correlated systems, and applied to the Hubbard model. For the electronic Green's function constructed for Hubbard operators, an equation using variational…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Using a Green's function formalism we derive analytical expressions for the electronic transmittance through a benzene ring. To motivate the approach we first solve the resonant level system and then extend the method to the benzene case.…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
The Green function method developed in Ref.[S. B. Chernyshuk and B. I. Lev, Phys. Rev. E \textbf{81}, 041707 (2010)] is used to describe elastic interactions between axially symmetric colloidal particles in the nematic cell in the presence…
Open-shell non-rigid molecular systems exhibiting an internal rotation are likely candidates for a coupling between the spin angular momentum of the unpaired electron and the torsional motion. This electron spin-torsion coupling lacked both…
Using the fermion-spin transformation to implement spin-charge separation of constrained electrons, a model of two $t-J$ chains with interchain single-electron hopping is studied by abelian bosonization. After spin-charge decoupling the…
The dyadic Green's function of the inhomogeneous vector Helmholtz equation describes the field pattern of a single frequency point source. It appears in the mathematical description of many areas of electromagnetism and optics including…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Building on the many existing algorithms for calculating the DC transport properties of quantum tight-binding models, we develop a systematic approach that expresses finite frequency observables in terms of the stationary Green's function…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
Spin-orbit coupling introduces chirality into electronic structure. This can have profound effects on the magnetization induced by orbital motion of electrons. Here we derive a formula for the orbital magnetization of interacting electrons…
We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…
We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix…