TY - JOUR
T1 - DFTTK
T2 - Density Functional Theory ToolKit for high-throughput lattice dynamics calculations
AU - Wang, Yi
AU - Liao, Mingqing
AU - Bocklund, Brandon J.
AU - Gao, Peng
AU - Shang, Shun Li
AU - Kim, Hojong
AU - Beese, Allison M.
AU - Chen, Long Qing
AU - Liu, Zi Kui
N1 - Funding Information:
The authors at Penn State acknowledge the financial supports partially by the Department of Energy ( DOE ) via Award Nos. DE-AR0001435, DE-EE0008456, DE-FE0031553, DE-NE0008757, DE-NE0008945, and DE-SC0020147; partially by the Computational Materials Sciences Program funded by the DOE , Office of Science , Basic Energy Sciences , under Award Number DE-SC0020145 (Wang and Chen); partially by the National Science Foundation ( NSF ) with Grant Nos. CMMI-1825538 and CMMI-2050069; and partially by the Office of Naval Research (ONR) via Contract Nos. N00014-17-1-2567 and N00014-21-1-2608; and partially supported by a NASA Space Technology Research Fellowship Grant 80NSSC18K1168 (Bocklund and Liu). First-principles calculations were performed partially on the Roar supercomputer at the Pennsylvania State University's Institute for Computational and Data Sciences (ICDS), partially on the resources of the National Energy Research Scientific Computing Center (NERSC) supported by the DOE Office of Science User Facility operated under Contract No. DE-AC02-05CH11231, and partially on the resources of the Extreme Science and Engineering Discovery Environment (XSEDE) supported by NSF with Grant No. ACI-1548562.
Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/12
Y1 - 2021/12
N2 - In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory ToolKit). DFTTK is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational softwares. It includes task submissions on all major operating systems and task executions on high-performance computing environments. The distribution of the DFTTK package comes with examples of calculations of phonon density of states, heat capacity, entropy, enthalpy, and free energy under the quasi-harmonic phonon scheme for the stoichiometric phases of Al, Ni, Al3Ni, AlNi, AlNi3, Al3Ni4, and Al3Ni5, and the fcc solution phases treated using the special quasirandom structures at the compositions of Al3Ni, AlNi, and AlNi3.
AB - In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory ToolKit). DFTTK is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational softwares. It includes task submissions on all major operating systems and task executions on high-performance computing environments. The distribution of the DFTTK package comes with examples of calculations of phonon density of states, heat capacity, entropy, enthalpy, and free energy under the quasi-harmonic phonon scheme for the stoichiometric phases of Al, Ni, Al3Ni, AlNi, AlNi3, Al3Ni4, and Al3Ni5, and the fcc solution phases treated using the special quasirandom structures at the compositions of Al3Ni, AlNi, and AlNi3.
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U2 - 10.1016/j.calphad.2021.102355
DO - 10.1016/j.calphad.2021.102355
M3 - Article
AN - SCOPUS:85116666402
SN - 0364-5916
VL - 75
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
M1 - 102355
ER -