1ST INTERNATIONAL CONGRESS on
ADVANCED COMPUTATIONAL MODELLING OF MATERIALS (CAMOM)
18 – 22 September 2022
University of Pretoria, South Africa (and online)
Developing the theoretical basis required to gain insights into condensed matter systems by understanding the underpinning physics as well as their application to contemporary research in computational condensed matter and materials physics, chemistry, and soft matter physics. Selected applications include catalytic materials, energy materials and solar materials, artificial photosynthesis, light-harvesting complexes, and alloy development using computational thermodynamics.
- TPCM: Theoretical physics of condensed matter systems
- CMMP: Condensed matter physics, materials physics, chemistry, and engineering
- SMP: Soft matter physics, biomaterials, and biophysics
- HPC: High-performance computing: emerging opportunities and challenges
Africa Centre of Excellence for Sustainable Power and Energy Development, South Africa
Department of Metallurgical and Materials Engineering, University of Nigeria, Nsukka, Nigeria
Mariano de Souza
IGCE – Physics Department, Universidade Estadual Paulista (UNESP), São Paulo, Brazil
Werner Janse van Rensburg
Centre for High Performance Computing (CHPC) Research Manager, Cape Town, South Africa
Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic
Council for Scientific and Industrial Research (CSIR), Pretoria, South Africa
International Centre for Theoretical Physics, Italy
Department of Physics, University of Pretoria, South Africa
Click on the presentations to view the abstracts
Correlated effects in molecular conductors, critical phenomena, and the Grüneisen parameter
By Mariano de Souza
Over the last decades, it has become clear that electronic correlation effects can give rise to exotic manifestations of matter. Examples include Mott and charge-ordered phases, superconductivity, and various types of long-range magnetic ordering. Molecular conductors [1-3] have served as an appropriate playground for their exploration. The so-called ‘Mott insulators’, having an odd number of conduction electrons per unit cell, according to band theory, should be metals. That this is not the case is due to the same order of magnitude of the hopping terms and the on-site Coulomb repulsion (“Hubbard parameters“). Interestingly enough, superconductivity can be induced by applying moderate hydrostatic pressure. In this presentation, fundamental aspects of the Mott Physics, classical/quantum critical phenomena, and the Grüneisen parameter [4-6], including the breakdown of the Grüneisen ratio near a finite-temperature critical endpoint, are reviewed. Further perspectives are discussed as well.
1 – M. de Souza, J-P. Pouget, J. Phys.: Condens. Matter 25, 343201 (2013)
2 – M. de Souza, L. Bartosch, J. Phys.: Condens. Matter 27, 053203 (2015)
3 – P- Lunkenheimer et al., Nature Materilas 11, 755 (2012)
4 – G.O. Gomes, H.E. Stanley, M. de Souza, Scientific Reports 9, 12006 (2019)
5 – L. Squillante et al., Scientific Reports 11, 9431 (2021) and Materials Research Bulletin 142, 111413 (2021)
The CHPC for Materials Science: An Untapped Opportunity?
By Werner Janse van Rensburg
For the past 15 years the Centre for High Performance Computing (CHPC) has built a sustainable opportunity for enabling HPC-focused research for South Africa and the region. In particular, the Materials Science user base of the CHPC is not only one of the largest, it has also consistently shown significant research outputs by diverse institutions. However, the question remains: has the potential of the CHPC fully been realised by the scientific community?
This talk will provide an overview of the role the CHPC (within the National Integrated Cyber Infrastructure System – NICIS) has played to afford state-of-the-art HPC resources for the research community. In particular, the focus will be on successes in supporting the Materials Science / Computational Chemistry community and on creating awareness of opportunities that may still be eluding some researchers. Indeed, if the CHPC is still an untapped opportunity for some (or many), this talk will strive to bridge that gap.
Primary Processes of Natural Photosynthesis: A Theoretical Introduction
By Tomáš Mančal
Virtually all energy powering the processes in the biosphere originates from the Sun. Photosynthesizing organisms have developed a delicate hierarchy of nanoscopic machinery that supports the processes of light energy capture, excitation energy transfer, and charge separation and transport. These so-called primary processes of photosynthesis represent the first steps of light- to chemical energy conversion in the light-harvesting organisms. Unlike the natural photosynthetic light- to energy conversion as a whole, which has an efficiency of only a few percent, its primary processes are highly efficient. Nearly every captured photon converts to a separated charge. This high efficiency rests on only a few elementary design principles that the photosynthetic machinery follows. In this lecture, we will lay down the fundamental quantum physics describing the electronic structure and the energy transfer function of the natural photosynthetic light-harvesting antennas. The relation between the spatial structure of the antennas and their photosynthetic function will be explained in terms of a few basic physical principles universally valid across quantum and classical physics, namely, energy conservation, resonance interaction, and equilibrium thermodynamics. We will also discuss the role of quantum effects in nanoscopic systems that inevitably rest on the quantum to classical physics boundary.
Computational Modelling of Energy Materials: From Molecular Modelling to Machine Learning
By Regina Maphanga
Computer modelling has increasingly become a driving force in the discovery and design of novel materials. The computational simulation methods are influencing all areas of study, with a great impact in physics, materials science, chemistry, biology and engineering. With the advancement of computing powers, complex materials and their properties are increasingly investigated. Over the past two decades, modelling of materials moved from conventional methods development and purely computational studies towards the discovery and design of novel materials guided by modelling results, data mining and machine learning together with a closer collaboration between predictions and experimental validation. This presentation will demonstrate advances made from molecular modeling to applying machine learning models to predict the properties of energy materials.
Biophysics and thermodynamics of active fluctuations in the ear of the bullfrog: an introduction
By Édgar Roldán
Quantum Field Theory methods in Condensed Matter Physics
By Konstantinos Zoubos
I will provide an overview of how fundamental concepts from QFT, such as path integrals, the renormalisation group and topological configurations such as solitons, can be used to improve our understanding of condensed matter systems. Particular applications that I will focus on are the study of phase transitions and the associated critical exponents, as well as topologically ordered states in quantum spin chains.
Sunday, 18 September 2022
Guest arrival and dinner
Monday, 19 September 2022
TPCM: Theoretical Physics of Condensed Matter
Quantum field theory is the language in which all modern physics is formulated. Whether one wants to understand the ultimate building blocks of Nature, how electrons co-operate inside solids, how quasiparticles form in solids, how black holes evaporate, or how light interacts with matter, one needs to work with quantum field theory. The goal of this session is to provide a non-exhaustive introduction to the relevant theoretical physics concepts necessary to gain underpinning insights into condensed matter systems and their interactions with electromagnetic radiation. These concepts form the fundamental basis for understanding important physical phenomena such as topological phase transitions, formation of solitons, radiation-reaction forces, etc. These make experimental observables such as radiative emission, natural linewidth, Lamb shifts, strong-coupling, electromagnetically-induced transparency, and superradiant emission and their damping effects to become directly accessible when the resulting quantum electrodynamical density functional theory is implemented within the Kohn-Sham framework, which is computationally feasible on high-performance computing platforms.
Tuesday, 20 September 2022
CCMMP: Computational condensed matter and materials physics and chemistry
In this section, current trends in the area of computational condensed matter and materials physics and chemistry will be discussed. The development of novel techniques, catalysis and materials design and engineering using both experimental and theoretical methods will be emphasised. Different novel materials ranging from 2D to 3D systems will be addressed as well as beneficial systems that look into the current state of the green/sustainable economy. This section would provide perspective on future direction in the area of computational condensed matter and materials physics and chemistry.
Wednesday, 21 September 2022
SMP: Soft matter physics
This thread will focus on a few fascinating developments in soft-matter physics, focusing mostly on properties of soft matter at microscopic and mesoscopic scales where self-assembly often leads to the emergence of novel and unexpected properties. At the microscopic scale, quantum dynamics dictates much of the behaviour of these complex systems, where we can get profound insights into phenomena such as sound, heat, or excitation energy transduction by living matter. At mesoscopic scales, non-equilibrium, stochastic thermodynamics provides novel insights on fluctuations and their effect on stochastic heat, work, and entropy production as well as on the non-equilibrium signatures of life. Systems of interest include organic solar materials, polymer networks, biomaterials, active matter, and biological systems.
Thursday, 22 September 2022
General discussion and game drive
- 15 August: Abstract submission
- 22 August: Notification of acceptance
- 18 June: Early Registration
- 30 August: Late registration
- 16 September: Submission of full manuscript