Advanced simplex optimization framework for charged particle optics simulation

A modular optimization framework was developed, integrating SIMION with Lua scripting, Python-based analysis, and a parallel master–worker architecture. The framework employs the Nelder–Mead Simplex algorithm and supports a composite multi-term objective function (weighted sum of normalized metrics), hybrid simulation strategies that decouple field and trajectory calculations, and distributed execution using ZeroMQ. Its performance was validated on multi-electrode lens systems and acceleration optics with up to nine design parameters. The framework demonstrated reliable convergence, improved focusing and spherical aberration correction, and a speedup that was up to six times faster compared to conventional sequential methods. This approach extends SIMION’s capabilities, enabling the efficient, high-dimensional optimization of CPO components in ion optics design, mass spectrometry, and accelerator beamline instrumentation.