ETHER: An Efficient Tool for Monte Carlo Simulations of Magnetic Systems

TL;DR

ETHER (Efficient Tool for THermodynamics Exploration via Relaxations), an open-source MC simulation package, developed for studying temperature-dependent magnetic properties in spin systems, enables large-scale MC simulations of various spin systems to analyze phase transitions, critical behavior, and complex magnetic structures.

Abstract

Monte Carlo (MC) simulations are powerful computational tools for investigating thermodynamic behavior and validating analytical approaches in complex physical systems. Here we present ETHER (Efficient Tool for THermodynamics Exploration via Relaxations), an open-source MC simulation package, developed for studying temperature-dependent magnetic properties in spin systems. ETHER enables large-scale MC simulations of various spin systems to analyze phase transitions, critical behavior, and complex magnetic structures. The package constructs spin-lattice networks from standard structural input files and supports exchange interaction definitions through user-specified neighbor lists. It also provides tools for easy visualization and post-processing of simulation outputs. Our code has been benchmarked thoroughly against results reported in the literature for common representative magnetic systems. This user-friendly code offers researchers a versatile platform for exploring thermodynamic properties of complex magnetic systems.

Figures (12)

• Figure 1: The ground state arrangement of a simple cubic system of size 3$\times$3$\times$3 after running Monte Carlo simulations using $Ether$ code. After running the simulation, results can be obtained at location: /examples/SimpleCubic/333/spins/2.0000spK.xsf
• Figure 2: Showing the first few lines of nbd.dat file.
• Figure 3: Shows the contents of $nbd.dat$ file, which comprises of nearest neighbour details for the 13-th, 14-th, and 15-th ions marked in Figure \ref{['spin_config']}. This file can be used to verify whether the nearest neighbour atoms were correctly identified. After running the simulation, results can be obtained at given location: /examples/SimpleCubic/333/data/nbd.dat
• Figure 4: Visualization of the generated nbd details of ION no. 14. from the file, 'fetched_lattice_network.xsf' using VESTA. Here 1$^{st}$ , 2$^{nd}$ and 3$^{rd}$ nearest neighbour are represented by red , blue, and yellow spheres, respectively.
• Figure 5: Illustrating the format of the 'moment.dat' file evaluated for the ferromagnetic spin system arranged in a Simple Cubic lattice network. After running the simulation, results can be obtained at location: /examples/SimpleCubic/333/data/moment.dat