Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model
- Authors:
-
[1];
[2];
[3]
- Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
- Wilton E. Scott Institute for Energy Innovation, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA, Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
- Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA, Wilton E. Scott Institute for Energy Innovation, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA, Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1580166
- Grant/Contract Number:
- EE0007810
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 24; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Guan, Pin-Wen, Houchins, Gregory, and Viswanathan, Venkatasubramanian. Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model. United States: N. p., 2019.
Web. doi:10.1063/1.5132332.
Guan, Pin-Wen, Houchins, Gregory, & Viswanathan, Venkatasubramanian. Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model. United States. doi:10.1063/1.5132332.
Guan, Pin-Wen, Houchins, Gregory, and Viswanathan, Venkatasubramanian. Sat .
"Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model". United States. doi:10.1063/1.5132332.
@article{osti_1580166,
title = {Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model},
author = {Guan, Pin-Wen and Houchins, Gregory and Viswanathan, Venkatasubramanian},
abstractNote = {},
doi = {10.1063/1.5132332},
journal = {Journal of Chemical Physics},
number = 24,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}
Free Publicly Available Full Text
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DOI: 10.1063/1.5132332
DOI: 10.1063/1.5132332
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