Related papers: Excited-state Forces within a First-principles Gre…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
We present the first investigation of excited state dynamics by resonant Auger-Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an example. Thymine is photoexcited in the UV and probed with…
We present preliminary results of an excited state spectroscopy calculation in the 2-d lattice Gross-Neveu model. We address the construction of suitable interpolators for the variational method and their overlap with excitations. We…
Is it possible to form an image using light produced by stimulated emission? Here we study light scatter off an assembly of excited chromophores. Due to the Optical Theorem, stimulated emission is necessarily accompanied by excited state…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
We calculate the photoionization with excitation-to photoionization ratios for atomic helium and heliumlike ions at intermediate values of the photon energies. The final state interactions between the electrons are included in the lowest…
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in…
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…
We address an old problem in lattice gauge theory - the computation of the spectrum and wave functions of excited states. Our method is based on the Hamiltonian formulation of lattice gauge theory. As strategy, we propose to construct a…
We study the Bose-Einstein condensates (BEC) in two or three dimensions with attractive interactions, described by $L^{2}$ constraint Gross-Pitaevskii energy functional. First, we give the precise description of the chemical potential of…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
A microscopic approach is developed to determine the excitation energetics of highly correlated quasi-particles in optically excited semiconductors based entirely on a pair-correlation function input. For this purpose, the Wannier equation…
We approach the biexciton Schr\"{o}dinger equation not through the free-carrier basis as usually done, but through the free-exciton basis, exciton-exciton interactions being treated according to the recently developed composite boson…
We present an effective numerical procedure, which is based on the computational scheme from [Heid et al., arXiv:1906.06954], for the numerical approximation of excited states of Schr\"odingers equation. In particular, this procedure…
Emissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as molecular qubits. However, simulating their optoelectronic…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
The binding energies of the excited states of positronium are calculated using the two body Dirac equations of constraint formalism. The results from nonperturbative evaluation are compared to those from perturbative evaluation. The…