Entwicklung und Implementierung schneller MP2-R12Methoden

Diese Arbeit dokumentiert die Entwicklung und effiziente Implementierung der MP2-R12- und RI-MP2-R12-Methoden in die Programmpakete SORE und TURBOMOLE. Die Geschwindigkeit und Genauigkeit der Implementierungen wird detailliert an Beispielsystemen untersucht. Desweiteren befasst sich die Arbeit mit neu entwickelten Näherungen, welche das Verhältnis von Rechenkosten zu Genauigkeit senken. Es ist nun möglich die Korrelationsenergien quantenchemischer Systeme mit mehr als 50 Atomen zu untersuchen

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension

DNA methylation-based classification of sinonasal tumors

The diagnosis of sinonasal tumors is challenging due to a heterogeneous spectrum of various differential diagnoses as well as poorly defined, disputed entities such as sinonasal undifferentiated carcinomas (SNUCs). In this study, we apply a machine learning algorithm based on DNA methylation patterns to classify sinonasal tumors with clinical-grade reliability. We further show that sinonasal tumors with SNUC morphology are not as undifferentiated as their current terminology suggests but rather reassigned to four distinct molecular classes defined by epigenetic, mutational and proteomic profiles. This includes two classes with neuroendocrine differentiation, characterized by IDH2 or SMARCA4/ARID1A mutations with an overall favorable clinical course, one class composed of highly aggressive SMARCB1-deficient carcinomas and another class with tumors that represent potentially previously misclassified adenoid cystic carcinomas. Our findings can aid in improving the diagnostic classification of sinonasal tumors and could help to change the current perception of SNUCs

Large area precision coatings by pulse magnetron sputtering

Pulse magnetron sputtering is very well suited for the deposition of optical coatings. Due to energetic activation during film growth, sputtered films are dense, smooth and show an excellent environmental stability. Films of materials likeSiO2, Al2O3, Nb2O5 or Ta2O5 can be produced with very little absorption and scattering losses and are well suited for precision optics. FEP's coating plant PreSensLine, a deposition machine dedicated for the development and deposition of precision optical layer systems will be presented. The coating machine (VON ARDENNE) is equipped with dual magnetron systems (typeRM by FEP). Concepts regarding machine design, process technology and process control as well as in situ monitoring are presented to realize the high demands on uniformity, accuracy and reproducibility. Results of gradient and multilayer type precision optical coatings are presented. Application examples are edge filters and special antireflective coatings for the backlight of 3D displays with substrate size up to 300 x 400mm. The machine allows deposition of rugate type gradient layers by rotating a rotary table with substrates between two sources of the dual magnetron system. By combination of the precision drive (by LSA) for the substrate movement and a special pulse parameter variation during the deposition process (available with the pulse unit UBS-C2 of FEP), it is possible to adjust the deposition rate as a function of the substrate position exactly. The aim of a current development is a technology for the uniform coating of3D-substrates and freeform components as well as laterally graded layers