Related papers: First-principles Green's-function method for surfa…
Graphene and other nanostructures belong to the center of interest of today's physics research. The local density of states of the graphitic nanocone influenced by the spin-orbit interaction was calculated. Numerical calculations and the…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We present an experiment which aim is to investigate the mechanical properties of a static granular assembly. The piling is an horizontal 3D granular layer confined in a box, we apply a localized extra force at the surface and the spatial…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all…
The relativistic mean field theory with the Green's function method is taken to study the single-particle resonant states. Different from our previous work [Phys.Rev.C 90,054321(2014)], the resonant states are identified by searching for…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…
A classical problem in acoustic (and electromagnetic) scattering concerns the evaluation of the Green's function for the Helmholtz equation subject to impedance boundary conditions on a half-space. The two principal approaches used for…
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…
We present the first-principles quantization of a damped scalar field within the framework of classical action principle of non-conservative systems using doubled dynamical variables. We consider a non-conservative potential term…
Green's function plays a significant role in both theoretical analysis and numerical computing of partial differential equations (PDEs). However, in most cases, Green's function is difficult to compute. The troubles arise in the following…
A new method for non-perturbative calculation of Green functions in quantum mechanics and quantum field theory is proposed. The method is based on an approximation of Schwinger-Dyson equation for the generating functional by exactly soluble…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
The method of two-point quasiclassical Green's function is reviewed and its applicability for description of multiple reflections/transmissions in layered structures is discussed. The Green's function of a sandwich built of superconducting…
In this work we perform a Green's function analysis of giant-dipole systems. First we derive the Green's functions of different magnetically field-dressed systems, in particular of electronically highly excited atomic species in crossed…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…