Related papers: First-principles Green's-function method for surfa…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
The Green's function has been an indispensable tool to study many-body systems that remain one of the biggest challenges in modern quantum physics for decades. The complicated calculation of Green's function impedes the research of…
This paper introduces a probability density estimator based on Green's function identities. A density model is constructed under the sole assumption that the probability density is differentiable. The method is implemented as a binary…
In the context of functional data analysis, probability density functions as non-negative functions are characterized by specific properties of scale invariance and relative scale which enable to represent them with the unit integral…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
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.…
Efficient Green's function evaluation in layered media is a holy-grail of wave theory in general and for electromagnetics in particular. While there is a very large amount of knowledge in this context with vast literature, there are yet…
This paper presents a second-kind surface integral equation method for the numerical solution of frequency-domain electromagnetic scattering problems by locally perturbed layered media in three spatial dimensions. Unlike standard…
We propose a highly efficient numerical method to describe inhomogeneous superconductivity by using the kernel polynomial method in order to calculate the Green's functions of a superconductor. Broken translational invariance of any type…
We calculate the two-point Green's functions of operators dual to fermions of maximal gauged supergravity in four and five dimensions, in finite temperature backgrounds with finite charge density. The numerical method used in these…
We suggest a finite element method for computing minimal surfaces based on computing a discrete Laplace-Beltrami operator operating on the coordinates of the surface. The surface is a discrete representation of the zero level set of a…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Light transport in superdiffusive media of finite size is studied theoretically. The intensity Green's function for a slab geometry is found by discretizing the fractional diffusion equation and employing the eigenfunction expansion method.…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
We study theoretically the energy and spatially resolved local density of states (LDoS) in graphene at high perpendicular magnetic field. For this purpose, we extend from the Schr\"odinger to the Dirac case a semicoherent-state…
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0 W_0$ approximation. We then show the robustness of our methodology by applying the…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
This lecture note reviews recently proposed sparse-modeling approaches for efficient ab initio many-body calculations based on the data compression of Green's functions. The sparse-modeling techniques are based on a compact orthogonal…