7th Users' Conference of IT4Innovations

Session

Users' Talks III

Oct 30, 2023, 5:00 PM

atrium (IT4Innovations)

169. Karolina system energy efficiency optimization

Ondřej Vysocký (IT4Innovations)

10/30/23, 5:00 PM

Users' talks

User's talk

In 2022, IT4Innovations was forced to temporarily turn off operated HPC systems because electricity prices increased enormously. Since then, the price has stayed high, and to avoid a potential next outage due to budget shortage, we investigated possible improvements to the Karolina system's energy efficiency. The behavior of accommodated CPUs and GPUs when executing workloads of a wide range...

137. A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC- MX2 (M = Mo and W; X= S and Se) van der Waals heterostructures

Tahir wahab (Czech Technical University in Prague)

10/30/23, 5:20 PM

Users' talks

User's talk

Heterostructured two-dimensional (2D) material, particularly van der Waals heterostructures (vdW)[1], are promising photocatalysts because of their adjustable optoelectronic properties such as efficient carrier separation[2] and type-II band alignment[3]. The layers of vdW heterostructures are assembled in a highly regulated sequence thus providing a platform for creating novel materials and...

138. Employing supercomputers to determine the local structure of framework and extra-framework species and to subsequently evaluate their NMR parameters for comparison with experiments

Dr Stepan Sklenak (J. Heyrovsky Institute of Physical Chemistry)

10/30/23, 5:40 PM

Users' talks

User's talk

Zeolites are crystalline microporous aluminosilicates widely used as molecular sieves and catalysts in industrial chemical processes. Extra–framework cations compensate the negative charge of the microporous aluminosilicate frameworks [Sin-mAlmO2n]m- made of corner–sharing TO4 tetrahedra (T = Si, Al-). Furthermore, also electron-pair acceptor Al framework Lewis sites are often present in...

161. Generating coupled cluster code for modern distributed memory tensor software

Jan Brandejs (Laboratoire de Chimie et Physique Quantiques, CNRS)

10/30/23, 6:00 PM

Users' talks

User's talk

The goal of this project is to design a set of software tools for elegant development of relativistic coupled clusters methods.

![Figure 1: The workflow scheme of the tenpi toolchain includes a code generator, intermediate optimizer and a unified interface towards tensor libraries. Fig. from [3].][1]
Figure 1: The workflow scheme of the tenpi toolchain includes a code generator,...