2025-07-25 –, Main Room 2
FreeBird.jl is an extensible platform for computationally studying phase equilibria across a diverse range of interfacial systems, with easy extension to other phenomena. FreeBird.jl employs the concept of walkers—sets of configurations that evolve systematically to sample a desired statistical distribution. We implemented an atomistic and a lattice walker system, and various sampling schemes, such as nested sampling, Wang-Landau sampling, Metropolis Monte Carlo, etc.
We present FreeBird.jl, an extensible platform for computationally studying phase equilibria across a diverse range of interfacial systems, with easy extension to other phenomena, such as point defects and grain boundaries in crystals. FreeBird.jl employs the concept of walkers—sets of configurations that evolve systematically within chosen algorithms to sample a desired statistical distribution by design. We implemented (1) an atomistic walker system, heavily utilizing AtomsBase.jl developed by the JuliaMolSim community, with their energies computed using classical interatomic potentials, and (2) a lattice walker system, which supports flexibly defined lattice Hamiltonians. Furthermore, we implemented various sampling schemes, such as nested sampling, Wang-Landau sampling, and Metropolis Monte Carlo, which are broadly applicable, as well as exact enumeration, enabling the user to conveniently select the most appropriate and efficient numerical algorithms for solving interfacial problems under a unified framework. FreeBird.jl also provides a built-in analysis toolkit for processing sampling outputs and performing statistical thermodynamic analyses. A FreeBirdIO module for quick conversions between atomic structures and walker systems is developed as well. Overall, we aim to provide a comprehensive library of sampling methods for exploring the thermodynamics of interfacial systems, broadly defined, and uncovering their properties under various, typically non-standard, conditions through statistics.
I received my PhD in Physics from New Zealand Institute for Advanced Study in 2022. During my PhD, I worked with Prof. Joachim Brand developing quantum Monte Carlo algorithms for ultracold Bose gases. Later, I joined the Chemistry Department at Washington University in St. Louis as a postdoc, working with Prof. Robert Wexler on nested sampling. My extensive interdisciplinary research experience spans chemistry and physics, with published works on molecular magnetism, metallic clusters and surfaces, as well as ultracold quantum gases. My research interests focus on developing efficient and accurate computational methods for solving complicated quantum and statistical mechanical problems. My main tools are (quantum and classical) Monte Carlo techniques. I am an enthusiastic Julia programmer, I use the programming language to develop several open-source computational physics packages including Rimu.jl and FreeBird.jl.
