Semi-Automatic Hybrid Software Deployment Workflow in a Research Computing Center

Liu, Fang; Rahaman, Ronald; Weiner, Michael; Coulter, Eric; Phanish, Deepa; Valdez, Jeffrey; Sarajlic, Semir; Lara, Ruben; Buffington, Pam

doi:10.1145/3569951.3593607

Cited by 4 publications

(1 citation statement)

References 12 publications

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“…Research supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award DE-SC0024156. The scientific computing resources of this work were supported by the Advanced Research Computing Center (ARCC) at the University of Wyoming and National Center for Atmospheric Research−Wyoming Supercomputer (WYOM0181) . M. Mahmoudi Gahrouei thanks Zhen Feng for valuable help.…”

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confidence: 99%

Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications

Mahmoudi Gahrouei,

Vlastos,

D’Souza

et al. 2024

J. Chem. Theory Comput.

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Recent studies have shown that metal−organic frameworks (MOFs) have potential as thermoelectric materials, and the topic has received increasing attention. The main motivation for this project is to further our knowledge of thermoelectric properties in MOFs and find which available selfconsistent-charge density functional tight binding (SCC-DFTB) method can best predict (at least trends in) the electronic properties of MOFs at a lower computational cost than standard density functional theory (DFT). In this work, the electronic properties of monolayer, serrated, AA-stacked, and/or AB-stacked Zn 3 C 6 O 6 , Cd 3 C 6 O 6 , Zn-NH-MOF�for which no previous calculations of thermoelectric performance exist�and Ni 3 (HITP) 2 MOFs are modeled with DFT-PBE, DFT-HSE06, GFN1-xTB, GFN2-xTB, and DFTB-3ob/mio. The band structures, density of states, and their relative orbital contributions, as well as the electrical conductivity, Seebeck coefficient, and power factor, are compared across methods and geometries. Our results suggest that GFN-xTB is adequate to predict the MOFs' band structure shape and density of states but not band gap. Our calculations further indicate that Zn 3 C 6 O 6 , Cd 3 C 6 O 6 , and Zn-NH-MOF have higher power factor values than Ni 3 (HITP) 2 , one of the highest performing synthesized MOFs, and are therefore promising for thermoelectric applications.

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confidence: 99%

Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications

Mahmoudi Gahrouei,

Vlastos,

D’Souza

et al. 2024

J. Chem. Theory Comput.

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Intercalation-Induced Topotactic Phase Transformation of Tungsten Disulfide Crystals

Hossain,

McBride,

Mahmoudi Gahrouei

et al. 2024

Chem. Mater.

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Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications

Mahmoudi Gahrouei,

Vlastos,

Adesina

et al. 2024

J. Chem. Theory Comput.

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Despite the importance of modeling lattice thermal conductivity in predicting thermoelectric (TE) properties, computational data on heat transport, especially from first-principles, in 2D metal−organic frameworks (MOFs) remain limited due to the high computational cost. To address this, we provide a benchmark of the performance of semiempirical self-consistent-charge density functional tight-binding (SCC-DFTB) methods against density functional theory (DFT) for monolayer, serrated, AA-stacked and/or AB-stacked Zn 3 C 6 O 6 , Cd 3 C 6 O 6 , Zn-NH-MOF, and Ni 3 (HITP) 2 MOFs. Harmonic lattice dynamics calculations, including partial atomic contributions to phonon dispersions, are evaluated with both SCC-DFTB and DFT, whereas anharmonic transport (i.e., thermal conductivity) is evaluated with SCC-DFTB only. Our findings further suggest that unlike the other stacking geometries modeled, serrated Zn 3 C 6 O 6 , serrated Zn-NH-MOF, and wavy serrated Ni 3 (HITP) 2 represent stable geometries. While Zn 3 C 6 O 6 and Zn-NH-MOF exhibit a higher power factor than Ni 3 (HITP) 2 (as found in our previous work), Zn-NH-MOF shows lower thermal conductivity, resulting in the highest thermoelectric figure of merit (ZT) among the studied MOFs.

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Semi-Automatic Hybrid Software Deployment Workflow in a Research Computing Center

Cited by 4 publications

References 12 publications

Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications

Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications

Intercalation-Induced Topotactic Phase Transformation of Tungsten Disulfide Crystals

Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications

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