Related papers: Recursive Green's functions optimized for atomisti…
Carbon nanomaterials continue to amaze scientists due to their exceptional physical properties. Recently there have been theoretical predictions and first reports on graphene multilayers, where, due to the rotation of the stacked layers,…
We write the Green function of the $d$-dimensional hypercubic lattice in a piecewise form covering the entire real frequency axis. Each piece is a single integral involving modified Bessel functions of the first and second kinds. The…
Sums of walks for charged particles (e.g. Hofstadter electrons) on a square lattice in the presence of a magnetic field are evaluated. Returning loops are systematically added to directed paths to obtain the unrestricted propagators.…
Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…
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…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
We derive expressions for the electromagnetic Green's function for a layered system using a transfer matrix technique. The expressions we arrive at makes it possible to study symmetry properties of the Green's function, such as reciprocity…
The Hierarchical Schur Complement method (HSC), and the HSC-extension, have significantly accelerated the evaluation of the retarded Green's function, particularly the lesser Green's function, for two-dimensional nanoscale devices. In this…
Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the…
We use a diagrammatic hopping expansion to calculate finite-temperature Green functions of the Bose-Hubbard model which describes bosons in an optical lattice. This technique allows for a summation of subsets of diagrams, so the divergence…
Computation of the Green's function is crucial to study the properties of quantum many-body systems such as strongly correlated systems. Although the high-precision calculation of the Green's function is a notoriously challenging task on…
Self-consistent approaches to superfluid many-fermion systems in 3-dimensions (and subsequent time-dependent approaches) require a large number of diagonalizations of very large dimension hermitian matrices, which results in enormous…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
A quantum algorithm is developed to calculate decay rates and cross sections using quantum resources that scale polynomially in the system size assuming similar scaling for state preparation and time evolution. This is done by computing…
When atomically thin two-dimensional (2D) materials are layered they often form incommensurate non-crystalline structures that exhibit long-period moir{\' e} patterns when examined by scanning probes. In this paper we present an approach…
Parameters of differential equations are essential to characterize intrinsic behaviors of dynamic systems. Numerous methods for estimating parameters in dynamic systems are computationally and/or statistically inadequate, especially for…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and…
We introduce a Green function and analogues of other related kernels for finite and infinite networks whose edge weights are complex-valued admittances with positive real part. We provide comparison results with the same kernels associated…