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.
Download the PROGRAMME AND ABSTRACT BOOK
- 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, Nigeria
Victor Aigbodion is a professor in the Department of Metallurgical and Materials Engineering at the University of Nigeria.
He serves as Industrial Liaison Officer, member of the Policy Board, and head of the Sustainable Energy Materials Program at the World Bank-supported Africa Centre of Excellence on Sustainable Power and Energy Development (ACE-SPED).
He is also a visiting professor at the:
- Department of Mechanical Engineering, University of Benin, Nigeria,
- Faculty of Engineering and the Built Environment, University of Johannesburg and
- Nigerian Institute of Mining and Geosciences.
Furthermore, he lectures as Professor Extraordinaire at the Faculty of Engineering and Built Environment, Tshwane University of Technology, Pretoria.
He is on the editorial advisory board for Recent Patents on Nanotechnology by Bentham Science and the Nigerian Metallurgical Society’s Journal of Metallurgical and Materials Engineering. He also serves as National Technical Secretary and Fellow of the Nigerian Metallurgical Society.
Previously, he has served as an external assessor to many international bodies. These include the:
- National Centre for Science and Technology Evaluation at the Ministry of Education and Science in Kazakhstan
- Anna University Centre for Research in Chennai, India
- University of Johannesburg, South Africa
- Nova Science Publishers Inc. in Hauppauge, US
- National Research Foundation (NRF), South Africa.
He has published over 305 papers in peer-reviewed international and national journals, as well as international and national conference proceedings, papers in peer-reviewed micrographs and chapters in peer-reviewed books with a hi-index of 31.
Prof Aigbodion is a C3-rated researcher with the NRF.
Mariano de Souza
IGCE – Physics Department, Universidade Estadual Paulista (UNESP), São Paulo, Brazil
Mariano de Souza studied Physics at the Sao Paulo State University (1997-2000), obtained his Master of Science degree (2003) with distinction in the same institution, and his doctorate with summa cum laude from the Goethe-University Frankfurt (2005-2009). In 2011, he received the Werner Marttiensen Prize in recognition of his contribution to the field of Fe-based superconductors.
After his postdoc (2009-2011) at the Goethe-University Frankfurt, Dr de Souza joined the faculty of the Sao Paulo State University – Campus Rio Claro SP.
His research focuses on the understanding of various correlated electronic phenomena, including superconductivity, Mott Physics, and quantum criticality.
His research and teaching activities have been recognised through numerous national and international honours, such as from The State of Sao Paulo Research Foundation and Austria Academy of Science. He is a research fellow of The National Council for Scientific and Technological Development – Brazil, and a visiting professor at LIOS-Johannes Kepler University – Austria (2018). Dr de Souza is also an active referee in various journals and international research foundations.
Werner Janse van Rensburg
Centre for High Performance Computing (CHPC) Research Manager, Cape Town, South Africa
Werner Janse van Rensburg, a qualified computational chemist/materials scientist, obtained his PhD in 2001. He then spent 13 years in the private sector as an applications scientist within the petrochemical industry in South Africa (SASOL). In this capacity, he was responsible for applications research programmes in catalysis and materials science research and establishing the high performance computing (HPC) capabilities within the company.
In 2014 he was appointed as Research Manager at the Centre for High Performance Computing (CHPC) in Cape Town, South Africa. His responsibilities include fulfilling the government’s mandate to make the CHPC a state-of-the-art, research-enabling facility for the research communities both locally and in some African countries.
His role focuses on the take-up and productive use of CHPC resources, and collaboration and engagement with HPC stakeholders. He is also responsible for training and development programmes and next-generation HPC evaluation and adoption towards future deployments at the CHPC.
Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic
Tomáš Mančal is an Associate Professor of Physics at Charles University in Prague, Czech Republic. He obtained his PhD in Physics from Humboldt University in Berlin and worked as a postdoc at the University of California Berkeley and Lawrence Berkeley National Laboratory. He joined the Faculty of Mathematics and Physics at the Charles University in 2007. His research interests include nonlinear spectroscopy and open quantum systems in application to biological and chemical problems.
Council for Scientific and Industrial Research (CSIR), South Africa
Regina Maphanga is a Principal Researcher and Research Group Leader at the Council for Scientific and Industrial Research (CSIR) in South Africa.
Prior to joining the CSIR, she was Associate Professor of Physics at the University of Limpopo and a Research Associate. She is also an Associate at the National Institute for Theoretical and Computational Sciences (NITheCS).
In 2012, she was appointed as a Junior Associate at the Abdus Salam International Centre for Theoretical Physics in Italy. Her research focuses on using computer simulations – both classical and quantum mechanical methods – to probe materials’ properties and design new materials, particularly for energy storage.
She is an alumni of the South African Young Academy of Science and Global Young Academy.
Amongst the committees on which she serves, she is an Honorary Secretary and Executive Council Member for the South African Institute of Physics (SAIP) and a member of the C20 Commission on Computational Physics of the International Union of Pure and Applied Physics (IUPAP).
She has received distinguished awards for her outstanding contribution to science, engineering and technology in South Africa. She has also made continuous contributions to programmes that promote public understanding of science, engineering and technology.
Regina has been invited to participate in various young scientists’ activities. These include the World Economic Forum’s Young Scientist community and the BRICS Young Scientists Forum.
She is passionate about science communication and previously wrote essays for Science, the academic journal of the American Association for the Advancement of Science.
International Centre for Theoretical Physics, Italy
Édgar Roldán is a Research Scientist in the Quantitative Life Sciences section at the International Centre for Theoretical Physics (ICTP) in Trieste, Italy. He leads his own research group on Stochastic Thermodynamics and Biophysics.
He completed his PhD in Universidad Complutense de Madrid, Spain, in stochastic thermodyamics and continued his career as a postdoc in the Optical Tweezers Lab at ICFO in Castelldefels, Spain.
Later, he spent four years as a guest scientist at the Max Planck Institute for the Physics of Complex Systems in Dresden, Germany. There he investigated nonequilibrium fluctuations with the theory of martingales. His work was awarded the 2017 Early Career Prize by the Statistical and Nonlinear Physics Division of the European Physical Society.
Currently he is performing cutting-edge research in collaboration with groups in both developed and developing countries within the ICTP’s ambit. The aim is to develop excellent science worldwide, with a special focus on research and education, together with scientists from developing countries.
Department of Physics, University of Pretoria, South Africa
After his PhD studies in theoretical physics at Stony Brook University, New York, Konstantinos Zoubos held research positions at Queen Mary, University of London and the Niels Bohr Institute, Copenhagen. He joined the Physics Department at the University of Pretoria in 2013. His research is in String Theory and Supersymmetric Quantum Field Theory, with an emphasis on integrable structures that arise in certain limits and provide non-perturbative insights that are otherwise not accessible by analytic means.
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
Stochastic thermodynamics is an emerging field that studies the thermodynamics of systems driven out of equilibrium in the presence of fluctuations. Unprecedented joint theoretical and experimental advances have revealed novel universal thermodynamic laws at the mesoscale, which includes fundamental constraints for biological processes. A paradigmatic case study of nonequilibrium fluctuations are the spontaneous oscillations of mechanosensory hair bundles responsible for sound transduction. The pursuit of understanding the motion of such biologically-relevant systems has brought to 40 years of biophysical modelling using stochastic theory, yet a precise thermodynamic characterisation of sound transduction is an open challenge. This colloquium will showcase recent progress in the application of biophysics and stochastic thermodynamics to analyse fluctuations of hair-cell bundles responsible for sound transduction in the bullfrog’s sacculus. Through a holistic theory-experiment approach, it has been shown that spontaneous hair-cell bundle fluctuations are nonequilibrium, i.e. active. Moreover, using time-irreversibility measures and thermodynamic uncertainty relations we have estimated the rate of entropy production of hair-bundle fluctuations in different experimental, physiological conditions . Furthermore, we have introduced and solved analytically a non-Markovian model that we have employed successfully in parametric inference and to predict the minimal energetic cost required to sustain spontaneous otoacoustic emissions in the ear of the bullfrog .
 É Roldán et al., New Journal of Physics 23, 083013 (2021)
 G Tucci et al., arXiv:2201.12171 (2022)
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.
Synergy of Computational and Experimental Techniques for Smart Design and Testing in Materials Science and Engineering
By Victor S. Aigbodion and C.O. Ujah
Computational modelling in materials science and engineering involves solving materials-related problems using computer programming. There are various mathematical models for analyzing problems at multiple length and time scales, which help in appreciating the evolution of material structures and how these structures control material properties efficiently. With this knowledge, materials selection for specific applications and materials design for advanced applications can be done.
There are different computational models applied to various material categories. At the electronic level, Density Functional Theory (DFT) is the preferred computational model. At the atomistic simulation level, Molecular Dynamics (MD) and Monte Carlo (MC) techniques are the preferred tools. At the nano and micron simulation levels, the Phase-field Method (PFM) is the most appropriate model. At the structural level, the Finite Element Method (FEM) is the most useful computational technique.
Computer simulations, besides being a connecting link between analytical and experimental approaches for analysing hypothetical problems, are also an exploratory research tool used under physical conditions that cannot be feasible in real laboratory experiments. Hence, computer simulation has established its applications in systems where the gap between theoretical prediction and laboratory measurements is large. Therefore, there is always a close synergy between computational modelling and experimental analysis. The cooperation is in the form that the experimental analyst designs experiments that make the job of modelling easier, while the modeller models real systems that can be empirically feasible.
Computational modelling has made simulations of practical interest in material science and engineering for advanced, smart and robust product designs and testing feasible.
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
WHERE TO STAY
If you are attending the conference in person and require accommodation, here are some suggested establishments where you can book your stay: