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Title: Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
  2. Wilton E. Scott Institute for Energy Innovation, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA, Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
  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
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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.5132332

Citation Metrics:
Cited by: 3 works
Citation information provided by
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