Related papers: An efficient tool to calculate two-dimensional opt…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
We present theoretical and experimental results showing the effects of incoherent population mixing on two-dimensional (2D) coherent excitation spectra that are measured via a time-integrated population and phase-sensitive detection. The…
We study theoretically the simultaneous, photo-induced two-particle excitations of strongly correlated systems on the basis of the Hubbard model. Under certain conditions specified in this work, the corre- sponding transition probability is…
For a two-dimensional system of coupled oscillators, the spectra of reduced density matrices can be obtained analytically. This provides an example where the features of these quantities, which are of central importance in numerical studies…
Mixing single and triple fermions an exact killing operator of the Coupled Cluster Doubles (CCD) wave function with good symmetry was found in \cite{Tohy13}. Using these operators with the equation of motion (EOM) method the so-called…
To obtain an electron-density map from a macromolecular crystal the phase-problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitantly the determination of the heavy atom substructure. This is…
We present a novel, easy-to-use method based on the photon-mapping technique to simulate photometric images of moving targets. Realistic images can be created in two passes: photon tracing and image rendering. The nature of light sources,…
This thesis looks at the electronic energy transfer in the Fenna-Matthews-Olson complex, in which evidence of long-lived coherence has been observed in 2-dimensional infrared experiments. I use three techniques: the numerically exact…
Frequency-domain two-dimensional Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium-nonequilibrium hybrid MD…
An algorithm for creating synthetic telescope images of Smoothed Particle Hydrodynamics (SPH) density fields is presented, which utilises the adaptive nature of the SPH formalism in full. The imaging process uses Monte Carlo Radiative…
In order to realize fast OCT-systems with adjustable line rate, we investigate averaging of image data from an FDML based MHz-OCT-system. The line rate can be reduced in software and traded in for increased system sensitivity and image…
To advance hierarchial equations of motion as a standard theory for quantum dissipative dynamics, we put forward a mixed Heisenberg--Schrodinger scheme with block-matrix implementation on efficient evaluation of nonlinear optical response…
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…
In this paper, we present our approach to systematically measure numerous performance parameters of MCP-PMTs. The experimental setups, the analyses and selected results are discussed. Although the techniques used may be different in other…
We compute photon emission rate enhancement near the QCD critical point using an effective theory of dynamic critical phenomena and derive a universal photon spectrum. The emission rate scales similarly to conductivity, increasing with the…
We present a computational study of 2$p$ core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M$_2$O$_3$ (M=V, Cr, Fe) using a theoretical framework based on the local-density approximation…
The excited state dynamics of chromophores in complex environments determine a range of vital biological and energy capture processes. Time-resolved, multidimensional optical spectroscopies provide a key tool to investigate these processes.…
We present a neutron spectroscopy based method to study quantitatively the partial miscibility and phase behaviour of an organic photovoltaic active layer made of conjugated polymer:small molecule blends, presently illustrated with the…
Recently, a new framework to compute the photoionization rate in streamer discharges accurately and efficiently using the integral form and the fast multipole method (FMM) was presented. This paper further improves the efficiency of this…