University of Paderborn

About: University of Paderborn is a education organization based out in Paderborn, Nordrhein-Westfalen, Germany. It is known for research contribution in the topics: Computer science & Context (language use). The organization has 6684 authors who have published 16929 publications receiving 323154 citations.

Highly efficient single-pass source of pulsed single-mode twin beams of light

Abstract: We report the realization of a bright ultrafast type II parametric down-conversion source of twin beams free of any spatiotemporal correlations in a periodically poled KTiOPO4 (PP-KTP) waveguide. From a robust, single-pass setup it emits pulsed two-mode squeezed vacuum states: photon-number entangled pairs of single-mode pulses or, in terms of continuous variables quantum optics, pulsed Einstein-Podolsky-Rosen states in the telecom wavelength regime. We verify the single-mode character of our source by measuring Glauber correlation functions g(2) and demonstrate with a pump energy as low as 75 pJ per pump pulse a mean photon number of 2.5.

Equations of state for technical applications. III. Results for polar fluids

Abstract: New functional forms have been developed for multiparameter equations of state for non- and weakly polar fluids and for polar fluids. The resulting functional forms, which were established with an optimization algorithm which considers data sets for different fluids simultaneously, are suitable as a basis for equations of state for a broad variety of fluids. The functional forms were designed to fulfil typical demands of advanced technical application with regard to the achieved accuracy. They are numerically very stable and their substance-specific coefficients can easily be fitted to restricted data sets. In this way, a fast extension of the group of fluids for which accurate empirical equations of state are available is now possible. This article deals with the results found for the polar fluids CFC-11 (trichlorofluoromethane), CFC-12 (dichlorodifluoromethane), HCFC-22 (chlorodifluoromethane), HFC-32 (difluoromethane), CFC-113 (1,1,2-trichlorotrifluoroethane), HCFC-123 (2,2-dichloro-1,1,1-trifluoroethane), HFC-125 (pentafluoroethane), HFC-134a (1,1,1,2-tetrafluoroethane), HFC-143a (1,1,1-trifluoroethane), HFC-152a (1,1-difluoroethane), carbon dioxide, and ammonia. The substance-specific parameters of the new equations of state are given as well as statistical and graphical comparisons with experimental data. General features of the new class of equations of state such as their extrapolation behavior or their numerical stability and results for non- and weakly polar fluids have been discussed in preceding articles.

Symbolic calculation in chemistry: Selected examples

Abstract: A selective classified bibliography of symbolic computation in some areas of chemistry is provided together with some examples of computer algebra algorithms and techniques to facilitate future joint work of chemists and computer scientists. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

Calculating absorption shifts for retinal proteins: Computational challenges

Abstract: Rhodopsins can modulate the optical properties of their chromophores over a wide range of wavelengths. The mechanism for this spectral tuning is based on the response of the retinal chromophore to external stress and the interaction with the charged, polar, and polarizable amino acids of the protein environment and is connected to its large change in dipole moment upon excitation, its large electronic polarizability, and its structural flexibility. In this work, we investigate the accuracy of computational approaches for modeling changes in absorption energies with respect to changes in geometry and applied external electric fields. We illustrate the high sensitivity of absorption energies on the ground-state structure of retinal, which varies significantly with the computational method used for geometry optimization. The response to external fields, in particular to point charges which model the protein environment in combined quantum mechanical/molecular mechanical (QM/MM) applications, is a crucial feature, which is not properly represented by previously used methods, such as time-dependent density functional theory (TDDFT), complete active space self-consistent field (CASSCF), and Hartree-Fock (HF) or semiempirical configuration interaction singles (CIS). This is discussed in detail for bacteriorhodopsin (bR), a protein which blue-shifts retinal gas-phase excitation energy by about 0.5 eV. As a result of this study, we propose a procedure which combines structure optimization or molecular dynamics simulation using DFT methods with a semiempirical or ab initio multireference configuration interaction treatment of the excitation energies. Using a conventional QM/MM point charge representation of the protein environment, we obtain an absorption energy for bR of 2.34 eV. This result is already close to the experimental value of 2.18 eV, even without considering the effects of protein polarization, differential dispersion, and conformational sampling.