Related papers: Calculation of Band Structure Using Local Sampling…
Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
The local phase-invariance of the momentum-space Schr\"odinger equation for free-particle has been used to construct quantum kinematics that describes a motion of the particle in external U(1) background gauge field. The gauge structure…
We are interested in finding the joint distribution function of the real and imaginary parts of the local Green function for a system with chaotic internal wave scattering and a uniform energy loss (absorption). For a microwave cavity…
Theoretical quest of flat-band tight-binding models usually relies on lattice structures on which electrons reside. Typical examples of candidate lattice structures include the Lieb-type lattices and the line graphs. Meanwhile, there can be…
We consider Schr\"odinger equations and Fokker-Planck equations in one dimension, and study the low-energy asymptotic behavior of the Green function using a new method. In this method, the coefficient of the expansion in powers of the wave…
We use a lattice Green function approach to study the stationary modes of a linear/nonlinear (Kerr) impurity embedded in a periodic one-dimensional lattice where we replace the standard discrete Laplacian by a fractional one. The energies…
We consider the calculation of the band structure of frequency dependent photonic crystals. The associated eigenvalue problem is nonlinear and it is challenging to develop effective convergent numerical methods. In this paper, the band…
We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…
We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their…
We consider multi-variate signals spanned by the integer shifts of a set of generating functions with distinct frequency profiles and the problem of reconstructing them from samples taken on a random periodic set. We show that such a…
We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational…
A method of solving the time-dependent Schr\"odinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
The singular value decomposition technique is used to reconstruct the electronic spectral weight function for a half-filled Hubbard model with on-site repulsion $U=4t$ from Quantum Monte Carlo data. A two-band structure for the…
We derive semiclassical approximations for wavefunctions, Green's functions and expectation values for classically chaotic quantum systems. Our method consists of applying singular and regular perturbations to quantum Hamiltonians. The…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
The inverse of an $\infty \times \infty$ symmetric band matrix can be constructed in terms of a matrix continued fraction. For Hamiltonians with Coulomb plus polynomial potentials, this results in an exact and analytic Green's operator…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…