相关论文: Ab initio Green's function formalism for band stru…

The Haldane model on the honeycomb lattice is a paradigmatic example of a Hamiltonian featuring topologically distinct phases of matter. It describes a mechanism through which a quantum Hall effect can appear as an intrinsic property of a…

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…

We combine the \textit{ab initio} symmetry-adapted no-core shell model (SA-NCSM) with the single-particle Green's function approach to construct optical potentials rooted in first principles. Specifically, we show that total cross sections…

We describe some exact high-energy properties of a single Anderson impurity connected to two noninteracting leads in a nonequilibrium steady state. In the limit of high bias voltages, and also in the high-temperature limit at thermal…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

The $2 \times 2$-matrix structure of Green's functions is a common feature for the real-time formalisms of quantum field theory under thermal situations, such as the closed time path formalism and Thermo Field Dynamics (TFD). It has been…

The concept of a self-consistent field in the theory of superconductivity based on the diagram method of the time-dependent perturbation theory is presented. It is shown that the well-known Bardeen-Cooper-Schrieffer equation for the order…

Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal…

We develop a time-dependent Hartree-Fock approximation that is appropriate for Bose-condensed systems. Defining a {\it depletion Green's function} allows the construction of condensate and depletion particle densities from eigenstates of a…

We derive ab initio optical potentials from self-consistent Green's function (SCGF) theory and compute the elastic scattering of neutrons off oxygen and calcium isotopes. The comparison with scattering data is satisfactory at low scattering…

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…

In this review we demonstrate how the algebraic Bethe ansatz is used for the calculation of the energy spectra and form factors (operator matrix elements in the basis of Hamiltonian eigenstates) in exactly solvable quantum systems. As…

An analytic solution of the Hartree-Fock problem for a 2DEG at filling 1/3 and half an electron per unit cell is presented. The Coulomb interaction dynamically breaks the first Landau level in three narrow sub-bands, one of which is fully…

We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…

Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…

A nonperturbative method to obtain on- and off-site one-particle Green's function is introduced and applied to noninteracting Hubbard model with next nearest neighbor hopping and interacting Hubbard model in large dimensions, for example.…

We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into…

We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…

We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…