Sampling-free computation of finite temperature material properties in 
isochoric and isobaric ensembles using the mean-field anharmonic bond model

Dsouza, Raynol; Poul, Marvin; Huber, Liam; Swinburne, Thomas D.; Neugebauer, Jörg

doi:10.1103/PhysRevB.109.064108

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Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model

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Dsouza, Raynol
Thermodynamics and Kinetics of Defects, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Poul, Marvin
Thermodynamics and Kinetics of Defects, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer, Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Dsouza, R., Poul, M., Huber, L., Swinburne, T. D., & Neugebauer, J. (2024). Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model. Physical Review B, 109: 064108. doi:10.1103/PhysRevB.109.064108.

Cite as: https://hdl.handle.net/21.11116/0000-000F-A9E0-5

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