Toward Discord: Code for Simulating Continuous Spin Systems

Zachary Morgan; Feng Ye

doi:10.1007/s11837-022-05273-5

Toward Discord: Code for Simulating Continuous Spin Systems

Zachary Morgan, Feng Ye

Single Crystal Diffraction

Research output: Contribution to journal › Article › peer-review

Abstract

A new computational tool to simulate classical spin systems with frustrated crystal structures is presented. Complementary single- and cluster-spin flip algorithms are implemented to calculate the diffuse scattering patterns, spin-pair correlations, and thermodynamic quantities. Test cases of geometrically frustrated kagome, pyrochlore, and cubic systems are detailed. Two recent scientific cases are also shown. This new method, together with recent developments of the rmc-discord package (https://github.com/zjmorgan/rmc-discord), represent integrated and strategic step in a complete forward and reverse Monte Carlo framework discord.

Original language	English
Pages (from-to)	2338-2347
Number of pages	10
Journal	JOM
Volume	74
Issue number	6
DOIs	https://doi.org/10.1007/s11837-022-05273-5
State	Published - Jun 2022

Bibliographical note

Publisher Copyright:
© 2022, The Minerals, Metals & Materials Society.

Funding

Research at ORNL’s Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE).

Funders	Funder number
Scientific User Facilities Division
U.S. Department of Energy
Basic Energy Sciences

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10.1007/s11837-022-05273-5

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abstract = "A new computational tool to simulate classical spin systems with frustrated crystal structures is presented. Complementary single- and cluster-spin flip algorithms are implemented to calculate the diffuse scattering patterns, spin-pair correlations, and thermodynamic quantities. Test cases of geometrically frustrated kagome, pyrochlore, and cubic systems are detailed. Two recent scientific cases are also shown. This new method, together with recent developments of the rmc-discord package (https://github.com/zjmorgan/rmc-discord), represent integrated and strategic step in a complete forward and reverse Monte Carlo framework discord.",

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Toward Discord: Code for Simulating Continuous Spin Systems

Abstract

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