Engineering topics
Papadopoulos, Anastasios
Publications and source records attributed to Papadopoulos, Anastasios.
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on the electronic structure are included from the outset. In the current work, we thereby focus on exact two-component methods and demonstrate the accuracy and performance of the software. The module can be used as a stand-alone program requiring a set of molecular orbital coefficients as the starting point, but it is also interfaced to the DIRAC program that can be used to generate these. We therefore also briefly discuss an improvement of the parallel computing aspects of the relativistic self-consistent field algorithm of the DIRAC program.
Towards Improved Forecasts of Atmospheric and Oceanic Circulations over the Complex Terrain of the Eastern Mediterranean
Forecasting atmospheric and oceanic circulations accurately over the Eastern Mediterranean has proved to be an exceptional challenge. The existence of fine-scale topographic variability (land/sea coverage) and seasonal dynamics variations can create strong spatial gradients in temperature, wind and other state variables, which numerical models may have difficulty capturing. The Hellenic Center for Marine Research (HCMR) is one of the main operational centers for wave forecasting in the eastern Mediterranean. Currently, HCMR's operational numerical weather/ocean prediction model is based on the coupled Eta/Princeton Ocean Model (POM). Since 1999, HCMR has also operated the POSEIDON floating buoys as a means of state-of-the-art, real-time observations of several oceanic and surface atmospheric variables. This study attempts a first assessment at improving both atmospheric and oceanic prediction by initializing a regional Numerical Weather Prediction (NWP) model with high-resolution sea surface temperatures (SST) from remotely sensed platforms in order to capture the small-scale characteristics.