Related papers: Application of the time-dependent local-density ap…
Monolayer transition metal dichalcogenides (TMDs) show an optimal surface-to-volume ratio and are thus promising candidates for novel molecule sensor devices. It was recently predicted that a certain class of molecules exhibiting a large…
The first detailed comparison between ab initio calculations of finite fermionic superfluid systems, performed recently by Chang and Bertsch [Phys. Rev. A 76, 021603(R), (2007)] and by von Stecher, Greene and Blume [e-print…
To systematically describe evaporation spectra for light and heavy compound nuclei over a large range of excitation energies, it was necessary to consider three ingredients in the statistical model. Firstly, transmission coefficients or…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
We compute the weak lensing convergence power spectrum, $C^{\kappa\kappa}(\theta)$, in a dust-filled universe using fully non-linear general relativistic simulations. The spectrum is then compared to more standard, approximate calculations…
Locally constant crossed field approximation (LCFA) is a powerful tool for theoretical and numerical studies of various strong field quantum electrodynamical effects. We explore this approximation in detail for photon emission by a spinless…
Photon strength, $f(E_{\gamma})$, measured in photonuclear reactions, is the product of the average level density per MeV, $\rho(E_x)$, and the average reduced level width, $\Gamma_{\gamma}/E_{\gamma}^3$ for levels populated primarily by E1…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that…
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten surface reactions in the low coverage regime where…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
Motivated by an experiment in which the singlet-triplet gap in triphenylene based copolymers was effectively tuned, we used time dependent density functional theory (TDDFT) to reproduce the main results. By means of conventional and…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
The spectra of charged particles in the energy variable $\xi = \log 1/x$ (``the hump backed plateau'') are analyzed in terms of moments in order to investigate the sensitivity to the running of $\alpha_s$ in particular towards small scales,…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach…
We consider the general expressions for the time delay of photons of different energies in the framework of multi-dimensional cosmological models. In models with compactified extra-dimensions (Kaluza-Klein type models), the main source of…
The accuracy of the Faddeev random phase approximation (FRPA) method is tested by calculating the total and ionization energies of a set of light atoms up to Ar. Comparisons are made with the results of coupled-cluster singles and doubles…