Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily A. Eikey; Alex M. Maldonado; Charles D. Griego; Guido Falk von Rudorff; John A. Keith

doi:10.1063/5.0079483

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily A. Eikey
, Alex M. Maldonado
, Charles D. Griego
, Guido Falk von Rudorff
, John A. Keith (Corresponding author)

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	064106
Number of pages	11
Journal	Journal of Chemical Physics
Volume	156
Issue number	6
Early online date	11 Feb 2022
DOIs	https://doi.org/10.1063/5.0079483
Publication status	Published - 14 Feb 2022

Funding

We thank Professor Ken Jordan and Professor Florian Libisch for helpful discussions over the course of this work. E.A.E. acknowledges support from the Hurd W. Safford Graduate Teaching Fellowship and the Kenneth P. Dietrich School of Arts & Sciences Graduate Fellowship. We acknowledge financial support from the U.S. National Science Foundation (Grant Nos. GRFP-1747452 to C.D.G. and CBET-1653392 to J.A.K.), the R. K. Mellon Foundation, and the University of Pittsburgh’s Swanson School of Engineering. G.F.v.R. was supported by the von Lilienfeld lab at the University of Vienna. Calculations were run using the resources provided by the University of Pittsburgh Center for Research Computing. We thank Professor Ken Jordan and Professor Florian Libisch for helpful discussions over the course of this work. E.A.E. acknowledges support from the Hurd W. Safford Graduate Teaching Fellowship and the Kenneth P. Dietrich School of Arts & Sciences Graduate Fellowship. We acknowledge financial support from the U.S. National Science Foundation (Grant Nos. GRFP-1747452 to C.D.G. and CBET-1653392 to J.A.K.), the R. K. Mellon Foundation, and the University of Pittsburgh?s Swanson School of Engineering. G.F.v.R. was supported by the von Lilienfeld lab at the University of Vienna. Calculations were run using the resources provided by the University of Pittsburgh Center for Research Computing.

Austrian Fields of Science 2012

104022 Theoretical chemistry
104027 Computational chemistry
103006 Chemical physics

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title = "Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states",

author = "Eikey, \{Emily A.\} and Maldonado, \{Alex M.\} and Griego, \{Charles D.\} and \{von Rudorff\}, \{Guido Falk\} and Keith, \{John A.\}",

note = "Funding Information: We thank Professor Ken Jordan and Professor Florian Libisch for helpful discussions over the course of this work. E.A.E. acknowledges support from the Hurd W. Safford Graduate Teaching Fellowship and the Kenneth P. Dietrich School of Arts \& Sciences Graduate Fellowship. We acknowledge financial support from the U.S. National Science Foundation (Grant Nos. GRFP-1747452 to C.D.G. and CBET-1653392 to J.A.K.), the R. K. Mellon Foundation, and the University of Pittsburgh{\textquoteright}s Swanson School of Engineering. G.F.v.R. was supported by the von Lilienfeld lab at the University of Vienna. Calculations were run using the resources provided by the University of Pittsburgh Center for Research Computing. Funding Information: We thank Professor Ken Jordan and Professor Florian Libisch for helpful discussions over the course of this work. E.A.E. acknowledges support from the Hurd W. Safford Graduate Teaching Fellowship and the Kenneth P. Dietrich School of Arts \& Sciences Graduate Fellowship. We acknowledge financial support from the U.S. National Science Foundation (Grant Nos. GRFP-1747452 to C.D.G. and CBET-1653392 to J.A.K.), the R. K. Mellon Foundation, and the University of Pittsburgh?s Swanson School of Engineering. G.F.v.R. was supported by the von Lilienfeld lab at the University of Vienna. Calculations were run using the resources provided by the University of Pittsburgh Center for Research Computing. Publisher Copyright: {\textcopyright} 2022 Author(s). Copyright: Copyright 2022 Elsevier B.V., All rights reserved.",

year = "2022",

month = feb,

day = "14",

doi = "10.1063/5.0079483",

language = "English",

volume = "156",

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PY - 2022/2/14

Y1 - 2022/2/14

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ER -

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Funding

Austrian Fields of Science 2012

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