The JuliaMolSim Minisymposium brings together researchers, developers, and practitioners to discuss the latest advances in atomistic and molecular simulations using Julia, with a particular emphasis on the integration of modern tools, algorithms, and frameworks to tackle computational chemistry and materials modeling challenges.
Computational modeling of atomistic systems continues to grow as a critical interdisciplinary pursuit, bridging chemistry, physics, computer science, and more. Evident from the previous four installments of JuliaMolSim (under various names) at past JuliaCons, the community using Julia to solve molecular chemical and physical problems has grown rapidly alongside the language itself. This minisymposium will explore cutting-edge developments, highlight real-world applications, and foster discussions on the future of computational chemistry in Julia and beyond.
Abstract
The JuliaMolSim Minisymposium brings together researchers, developers, and practitioners to discuss the latest advances in atomistic and molecular simulations using Julia, with a particular emphasis on the integration of modern tools, algorithms, and frameworks to tackle computational chemistry and materials modeling challenges.
Computational modeling of atomistic systems continues to grow as a critical interdisciplinary pursuit, bridging chemistry, physics, computer science, and more. Evident from the previous four installments of JuliaMolSim (under various names) at past JuliaCons, the community using Julia to solve molecular chemical and physical problems has grown rapidly alongside the language itself. This minisymposium will explore cutting-edge developments, highlight real-world applications, and foster discussions on the future of computational chemistry in Julia and beyond.
Key Themes
The JuliaMolSim Minisymposium will focus on a broad range of topics within computational chemistry and materials science, including but not limited to:
- Quantum chemistry methods implemented in Julia, including density functional theory (DFT) and wavefunction-based approaches
- Interfacing machine learning and AI techniques with electronic structure calculations and material property predictions
- Numerical, statistical, optimization and visualization tools that support molecular simulations and/or modeling chemical systems
- Quantum computing algorithms and their applications in quantum chemistry
- Developments in classical and ab initio/quantum monte carlo (MC/QMC) and molecular dynamics (MD) algorithms and applications
- Molecular simulations in biochemistry and biophysics
- Applications of Julia in modeling chemical processes, material properties, thermodynamics and free energies, etc, of solid and soft matter
- JuliaMolSim ecosystem: interfaces and umbrella packages
Format
The JuliaMolSim Minisymposium will be a full-day event, composed of a set of standard talks, ideal for comprehensive introductions to a (new) Julia package, and lighting talks for highlighting changes and updates in an established code, as well as quick showcases of a package.
Community Building
The JuliaMolSim Minisymposium will continue fostering a diverse and inclusive community for people who work in molecular science and related disciplines. We aim to bring people closer by providing discussion sessions and social gathering opportunities for the speakers and attendees of the Minisymposium.
Organizers
- Letícia Madureira (Carnegie Mellon University, USA)
- Michael F. Herbst (EPFL, Switzerland)
- Reinhard Maurer (University of Vienna, Austria)
- Henry Snowden (University of Warwick, UK)
- Ray Yang (Washington University in St. Louis, USA)
Website: https://juliamolsim.github.io/
I am a researcher working on the interdisciplinary edge of mathematics, quantum simulations, materials science and physics, leading the Mathematics for Materials modelling research group at EPFL. Together with my group we explore how mathematical understanding of algorithms and errors can help to make materials simulations faster and more reliable. For this purpose we develop the Density-Functional ToolKit, a Julia-based code for density-functional theory (DFT), and contribute to the JuliaMolSim ecosystem to advance the state of Julia-based materials modelling.
Leticia Madureira is a PhD Candidate in Computational Quantum Chemistry at Carnegie Mellon University.
Postdoctoral Research Associate in Chemistry & Computer Science, Washington University in St. Louis
I am a PhD student in the Maurer group, primarily focused on developing methods to simulate light-driven surface chemistry. This is a multi-faceted simulation with dependency on accurately capturing a multitude of properties. These include the light-matter simulations themselves, the resulting non-adiabatic dynamics, as well as the electronic structure of the adsorbate and surface in both the ground and excited states. I have a passion for fast, flexible and modern code which is why I love the Julia language and hope to generate a multitude of packages to simulate surface chemistry in Julia. For some examples, see NQCDynamics.jl and LightMatter.jl.
I am Professor of Computational Materials Discovery at the University of Vienna and the Alexander-von-Humboldt Professor of Theoretical Chemistry at the University of Göttingen.
I work on the Chemistry and Physics of Surfaces and Interfaces. I employ theory, computational simulation, and machine learning methods with a focus on hybrid organic-inorganic interfaces, dynamics at surfaces, light-matter interaction at surfaces, theoretical spectroscopy, and atomistic materials discovery.