Related papers: Complex Absorbing Potential Green's Function Metho…
Coupled cluster Green's function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. Here, we will…
The resonant interaction between x-ray photons and nuclei is one of the most exciting subjects of the burgeoning field of x-ray quantum optics. A resourceful platform used so far are thin-film x-ray cavities with embedded layers or…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
An improved form of the Tietz potential for diatomic molecules is \ discussed in detail within the path integral formalism. The radial Green's function is rigorously constructed in a closed form for different shapes of this potential. For…
An efficient and compact approach to the inclusion of dissipative effects in Non-Equilibrium Green's Function (NEGF) simulations of electronic systems is introduced. The algorithm is based on two well known methods in the literature,…
We provide theory and formal insight on the Green function quantization method for absorptive and dispersive spatial-inhomogeneous media in the context of dielectric media. We show that a fundamental Green function identity, which appears,…
Complex Gaussian basis sets are optimized to accurately represent continuum radial wavefunctions over the whole space. First, attention is put on the technical ability of the optimization method to get more flexible series of Gaussian…
Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods.…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
We present a simple closed expression for determining the condition for Coherent Perfect Absorption derived through electromagnetic wave treatment and interface boundary conditions. Apart from providing physical insight this expression can…
The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…
The process of capture of a molecular enesemble into rotational resonance in the optical centrifuge is investigated. The adiabaticity and phase space incompressibility are used to find the resonant capture probability in terms of two…
We develop a general method to bound the ordered singular values (channel amplitudes) of the electromagnetic Green function for arbitrarily structured linear photonic systems. The approach yields computable, quantitatively predictive, upper…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
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…
We show that the complex absorbing potential (CAP) method for computing scattering resonances applies to an abstractly defined class of black box perturbations of the Laplacian in $\mathbb{R}^n$ which can be analytically extended from…
An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a…
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…
The specificity of modal-expansion formalisms is their capabilities to model the physical properties in the natural resonance-state basis of the system in question, leading to a transparent interpretation of the numerical results. In…