Increased greenhouse gas emissions continue to warm the planet, fuelling climate extremes such as heatwaves, floods, and droughts. These events devastate socio-economic activities globally, but their impacts are even more severe in Africa, where people are more vulnerable. International negotiations on reducing greenhouse gas emissions are slow, while emissions themselves continue to rise....
One major health challenge in the Continent is the underrepresentation of African populations in the various aspects of drug development. Firstly, drug development is a long and expensive process. Hence, the focus of drug companies is often towards more profitable markets, leaving the specific needs of Africa populations out of their scope. This results in limited development of treatments for...
Our research group utilizes High-Performance Computing (HPC) infrastructure to implement software programs facilitating calculations including, but not limited to, molecular docking, Quantum Mechanics/Molecular Mechanics (QM/MM), Molecular Dynamics Simulations (MDS), Molecular Mechanics Generalized Born Solvent Accessible Surface Area (MM-GB/SA), Quantitative Structure-Activity Relationships...
Computational Material Science is a well established field in South Africa. A great many presentations during the annual conference of the South African Institute of Physics are dedicated to materials simulations with Density Functional Theory. There are however few contributions which go beyond the application of existing codes and algorithms.
This can be attributed in part to the perceived...
The South African Weather Service (SAWS) operates under the SAWS Act (Act No. 8 of 2001), which mandates it to provide essential weather forecasts and warnings to safeguard lives and property. To meet this mandate, SAWS runs numerical weather prediction (NWP) models on its high-performance computing (HPC) system to simulate atmospheric processes.
The current NWP configurations generate...
Quantum chemical methods, in particular, those based on density functional theory (DFT), can be successfully used to achieve a mechanistic understanding of reactivity at the microscopic level, which is required to optimise functional materials (such as catalysts, electrocatalysts, semiconductors, optoelectronic materials) with respect to their target properties.
The presentation will...
Major discoveries in molecular biology, along with advances in bioinformatics technologies, have resulted in an exponential increase in the biological data supplied by the scientific community over the past few decades. Genomics, transcriptomics, proteomics, and metabolomics are four of the techniques that have impacted studies in plant-biotic/abiotic stress. When used singly, each of these...
Experiments rely on models and theory to study the properties of physical systems. Consequently, computer experiments or simulations complement experiments and have enabled theoretical studies of properties of physical systems through the implementation of models and theory. Interatomic potentials have been successfully applied to computational studies involving up to millions of atoms....
We describe the development of a new library, libGint, for the calculation of the four-centre, two electron integrals required by local basis set ab initio electronic structure codes such as CP2K and CRYSTAL. The focus of this new work is the acceleration of the calculation via Graphical Processing Units (GPUs), particularly for codes that employ periodic boundary conditions. The core kernels...
The core-shell architecture has garnered significant interest for electrode materials owing to the ability to enhance conductivity, stability and enhanced surface functionality. Due to its high capacity and energy density, the O3-type Li2MnO3 layered cathode material is a potential candidate electrode for large-scale energy storage. However, it tends to undergo structural transformation from...
All CHPC Users, Principal Investigators and anyone interested in practical use of CHPC computational resources are invited to attend this informal Birds-of-a-Feather Session.
At the start overviews will be presented of the recent usage of the CHPC compute resources (HPC Cluster, GPU Cluster and Sebowa Cloud infrastructure), discussion of new resources to be made available to users and...
Extreme weather events' escalating frequency and severity underscore the urgent need for high-resolution climate modelling. Developing countries, often with limited resources, face unique challenges in implementing kilometre-scale Earth System Models (ESMs) to simulate local-scale climate projections accurately. Here, I will explore the computational challenges associated with running such...
The largest user community at the Centre for High Performance Computing (CHPC) are those that belong to the domains of computational chemistry and material science (CCMM). The CCMM special interest group (SIG) was established by several senior academic staff members in the computational chemistry and material science domains that make use of the CHPC resources, to have a forum where the...
As technology advances, field researchers increasingly apply sophisticated computational methods to study biological systems, enabling insights across individual, population, and ecosystem scales that were previously challenging to obtain through traditional observational approaches. The present study focused on the impact of wind patterns on sub-Antarctic Marion Island’s ecology, combining...
High performance computing (HPC) has been a crucial factor in the development of cosmology in the past few years. The tension between increasing precision and computing limitations drives a lot of our research work in the development of new algorithms. I will review the research done by my group in the context of HPC focusing on 3 main topics: 1) large scale simulations of the early Universe;...
Thermoelectricity is the phenomenon direct and thermodynamically reversible conversion of heat to electricity and vice versa. Graphene is one of the carbon-based materials with a low dimensions and mechanically robust, and it tend to have better performance in thermoelectric. Electronic and thermoelectric properties were computed and analysed using density functional theory with a...
The field of materials science has seen a significant increase in the use of computational techniques to study the properties and behaviour of different materials at the atomic and molecular level. A key computational method employed in the study of solid-state materials is Density Functional Theory (DFT), which accurately forecasts the electronic structure, mechanical properties, and...
Parts of southern Africa and Madagascar are majorly impacted by landfalling tropical cyclones (TCs). Despite the devastating impacts associated with these systems, little is known about the changing attributes of TCs in a warmer world, especially in this region. Therefore, we are undertaking novel, bespoke high resolution climate simulations to generate the first convective-scale (km-scale)...
The envisaged hydrogen economy cannot be realized without a proactive approach to novel materials design. Hydrogen is emerging as a game changer in the grand realm of clean energy value chain mainly because, as an energy vector, hydrogen is both an energy carrier and an energy source. However, despite this potential, several challenges limit large scale adoption of hydrogen including the fact...
Multiscale quantum mechanical/molecular mechanical (QM/MM) techniques are a well established approach for simulating chemical reactivity including a realistic description of the surrounding environment. The [ChemShell project][1] is a leading software package for performing QM/MM simulations, developed at the UK’s Daresbury Laboratory and collaborating research groups around the world. The...
Increased greenhouse gas emissions continue to warm the planet, fuelling climate extremes such as heatwaves, floods, and droughts. These events devastate socio-economic activities globally, but their impacts are even more severe in Africa, where people are more vulnerable. International negotiations on reducing greenhouse gas emissions are slow, while emissions themselves continue to rise....
The turbomachinery research group at Stellenbosch University consists of five to seven postgraduate (master's and PhD) students that are all doing CFD simulations of rotating machinery. The work stretches from modelling the noise and performance of large diameter cooling fans (used by Eskom), to the performance of small centrifugal compressors (used in a solar Brayton cycle) to the development...
“Science and Fun” Session at 2024 CHPC- Women in HPC
Location
Boardwalk International Convention Centre
Gqeberha (Port Elizabeth)
Date & Time: 04 December 2024, 15:30 -16:30
General Information
Title: “Women in High Performance Computing South Africa (WHPC-South Africa)”
Duration: 60 minutes
Type of session: Science and Fun Session
Organiser(s):
Name Affiliation...
