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Ab initio based thermal property predictions at a low cost : an error analysis

Kurt Lejaeghere (UGent) , Jan Jaeken (UGent) , Veronique Van Speybroeck (UGent) and Stefaan Cottenier (UGent)
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Abstract
Ab initio calculations often do not straightforwardly yield the thermal properties of a material yet. It requires considerable computational efforts, for example, to predict the volumetric thermal expansion coefficient alpha(V) or the melting temperature T-m from first principles. An alternative is to use semiempirical approaches. They relate the experimental values to first-principles predictors via fits or approximative models. Before applying such methods, however, it is of paramount importance to be aware of the expected errors. We therefore quantify these errors at the density-functional theory level using the Perdew-Burke-Ernzerhof functional for several semiempirical approximations of alpha(V) and T-m, and compare them to the errors from fully ab initio methods, which are computationally more intensive. We base our conclusions on a benchmark set of 71 ground-state elemental crystals. For the thermal expansion coefficient, it appears that simple quasiharmonic theory, in combination with different approximations to the Gruneisen parameter, provides a similar overall accuracy as exhaustive first-principles phonon calculations. For the melting temperature, expensive ab initio molecular-dynamics simulations still outperform semiempirical methods.
Keywords
MELTING TEMPERATURE, AUGMENTED-WAVE METHOD, MOLECULAR-DYNAMICS, ENERGY CALCULATIONS, GENERALIZED GRADIENT APPROXIMATION, METALS, COHESIVE ENERGY, EMPIRICAL RELATION, MGSIO3 PEROVSKITE, DENSITY-FUNCTIONAL THEORY

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MLA
Lejaeghere, Kurt et al. “Ab Initio Based Thermal Property Predictions at a Low Cost : an Error Analysis.” PHYSICAL REVIEW B 89.1 (2014): n. pag. Print.
APA
Lejaeghere, K., Jaeken, J., Van Speybroeck, V., & Cottenier, S. (2014). Ab initio based thermal property predictions at a low cost : an error analysis. PHYSICAL REVIEW B, 89(1).
Chicago author-date
Lejaeghere, Kurt, Jan Jaeken, Veronique Van Speybroeck, and Stefaan Cottenier. 2014. “Ab Initio Based Thermal Property Predictions at a Low Cost : an Error Analysis.” Physical Review B 89 (1).
Chicago author-date (all authors)
Lejaeghere, Kurt, Jan Jaeken, Veronique Van Speybroeck, and Stefaan Cottenier. 2014. “Ab Initio Based Thermal Property Predictions at a Low Cost : an Error Analysis.” Physical Review B 89 (1).
Vancouver
1.
Lejaeghere K, Jaeken J, Van Speybroeck V, Cottenier S. Ab initio based thermal property predictions at a low cost : an error analysis. PHYSICAL REVIEW B. 2014;89(1).
IEEE
[1]
K. Lejaeghere, J. Jaeken, V. Van Speybroeck, and S. Cottenier, “Ab initio based thermal property predictions at a low cost : an error analysis,” PHYSICAL REVIEW B, vol. 89, no. 1, 2014.
@article{4353656,
  abstract     = {Ab initio calculations often do not straightforwardly yield the thermal properties of a material yet. It requires considerable computational efforts, for example, to predict the volumetric thermal expansion coefficient alpha(V) or the melting temperature T-m from first principles. An alternative is to use semiempirical approaches. They relate the experimental values to first-principles predictors via fits or approximative models. Before applying such methods, however, it is of paramount importance to be aware of the expected errors. We therefore quantify these errors at the density-functional theory level using the Perdew-Burke-Ernzerhof functional for several semiempirical approximations of alpha(V) and T-m, and compare them to the errors from fully ab initio methods, which are computationally more intensive. We base our conclusions on a benchmark set of 71 ground-state elemental crystals. For the thermal expansion coefficient, it appears that simple quasiharmonic theory, in combination with different approximations to the Gruneisen parameter, provides a similar overall accuracy as exhaustive first-principles phonon calculations. For the melting temperature, expensive ab initio molecular-dynamics simulations still outperform semiempirical methods.},
  articleno    = {014304},
  author       = {Lejaeghere, Kurt and Jaeken, Jan and Van Speybroeck, Veronique and Cottenier, Stefaan},
  issn         = {1098-0121},
  journal      = {PHYSICAL REVIEW B},
  keywords     = {MELTING TEMPERATURE,AUGMENTED-WAVE METHOD,MOLECULAR-DYNAMICS,ENERGY CALCULATIONS,GENERALIZED GRADIENT APPROXIMATION,METALS,COHESIVE ENERGY,EMPIRICAL RELATION,MGSIO3 PEROVSKITE,DENSITY-FUNCTIONAL THEORY},
  language     = {eng},
  number       = {1},
  pages        = {14},
  title        = {Ab initio based thermal property predictions at a low cost : an error analysis},
  url          = {http://dx.doi.org/10.1103/PhysRevB.89.014304},
  volume       = {89},
  year         = {2014},
}

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