Computational Physics on Graphics Processing Units

The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing on classical molecular dynamics, and on quantum simulations for electronic structure calculations using the density functional theory, wave function techniques, and quantum field theory.Comment: Proceedings of the 11th International Conference, PARA 2012, Helsinki, Finland, June 10-13, 201

Transplantation of an alpine Carex-fen – a mitigation measure related to the construction of a reservoir in the Austrian Alps

Translocations are applied in the context of infrastructure projects to preserve certain vegetation types. Within the EIA of a large hydropower project in the Austrian Alps, manifold mitigation measures were defined. Among those, the transplantation of about 1.4 ha Carex-fen at an altitude of about 2000 m was defined. One year before the start of the construction works in 2021, basic infrastructure (roads) was established and different ecological measures were undertaken, e.g. translocation of amphibians to newly constructed habitats as well as the transplantation of the Carex-fen. The turf was cut from the initial area with an adjusted excavator shovel, delivered to a wheel loader which brought each single turf immediately to the target area, where another excavator mounted the turf in a pre-arranged area. At the donor site more than ½ of the area was based on wet gley, while especially areas in the vicinity of the river were based on fluvial gravel. With the 30 to 70 cm thick turfs also animals, e.g. Odonata, were transferred. Before the translocation a monitoring of the donor sites was carried out. The monitoring concept foresees a detailed monitoring of the newly established sites for 10 years. Herein we provide insights in the applied technology and summarize first results of the monitoring. Overall, our project is unique regarding the vegetation type, the technology, the size and the intensity of monitoring

Surgical treatment of parasitic diseases of the liver

Purpose - to study the results of surgical treatment alveococcus and Echinococcus liver. Clinical observation of patients who have had radical and palliative interventions. It was noted that when alveococcus complications are three times more likely than ehinokokkoze. Analyse the efficiency of application of a preparation «Albendazole» in the postoperative period.Цель работы - изучение результатов хирургического лечения альвеококкоза и эхинококкоза печени. Проведено клиническое наблюдение за пациентами, перенесшими радикальные и паллиативные вмешательства. Отмечено, что при альвеококкозе осложнения встречаются в три раза чаще, чем при эхинококкозе. Анализирована эффективность применения препарата «Альбендазол» в послеоперационном периоде

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

Excited-state calculations are implemented in a development version of the GPU-based TeraChem software package using the configuration interaction singles (CIS) and adiabatic linear response Tamm–Dancoff time-dependent density functional theory (TDA-TDDFT) methods. The speedup of the CIS and TDDFT methods using GPU-based electron repulsion integrals and density functional quadrature integration allows full ab initio excited-state calculations on molecules of unprecedented size. CIS/6-31G and TD-BLYP/6-31G benchmark timings are presented for a range of systems, including four generations of oligothiophene dendrimers, photoactive yellow protein (PYP), and the PYP chromophore solvated with 900 quantum mechanical water molecules. The effects of double and single precision integration are discussed, and mixed precision GPU integration is shown to give extremely good numerical accuracy for both CIS and TDDFT excitation energies (excitation energies within 0.0005 eV of extended double precision CPU results)