Related papers: First-principles Green's-function method for surfa…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
A method to implement the many-body Green function formalism in the GW approximation for infinite non periodic systems is presented. It is suitable to treat systems of known ``asymptotic'' properties which enter as boundary conditions,…
In this paper, we build on the work of [T. Hughes, G. Sangalli, VARIATIONAL MULTISCALE ANALYSIS: THE FINE-SCALE GREENS' FUNCTION, PROJECTION, OPTIMIZATION, LOCALIZATION, AND STABILIZED METHODS, SIAM Journal of Numerical Analysis, 45(2),…
In this work we provide a new direct and non-numerical technique to obtain the surface Green's functions for three-dimensional systems. This technique is based on the ideas presented in Phys. Rev. B 100, 081106(R), in which we start with an…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
We introduce a quantum dot orbital tight-binding non-equilibrium Green's function approach for the simulation of novel solar cell devices where both absorption and conduction are mediated by quantum dot states. By the use of basis states…
We develop Green's function formalism to describe continuous multi-layered quasi-one-dimensional setups described by piece-wise constant single-particle Hamiltonians. The Hamiltonians of the individual layers are assumed to be quadratic…
A Green's function formalism is used to calculate the spectrum of localized modes of an impurity layer implanted within a ferromagnetic thin film. The equations of motion for the Green's functions are determined in the framework of the…
Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface…
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…
A surface integral equation solver is proposed for fast and accurate simulation of interconnects embedded in stratified media. A novel technique for efficient computation of the multilayer Green's function is proposed. Using the Taylor…
We develop a nonlocal-response generalization to the Green-function surface-integral method (GSIM), also known as the boundary-element method (BEM). This numerically light method can accurately describe the linear hydrodynamic nonlocal…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
A domain integral method employing a specific Green's function (i.e., incorporating some features of the global problem of wave propagation in an inhomogeneous medium) is developed for solving direct and inverse scattering problems relative…