Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.

doi:10.1016/j.cpc.2014.08.023

Title: Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

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Authors:: Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.

Publication Date:: Mon Dec 01 00:00:00 EST 2014

Sponsoring Org.:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1556282

Grant/Contract Number:: SC0002139; AC52-06NA25396

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Computer Physics Communications

Additional Journal Information:: Journal Name: Computer Physics Communications Journal Volume: 185 Journal Issue: 12; Journal ID: ISSN 0010-4655

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

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                    Karasiev, Valentin V., Sjostrom, Travis, and Trickey, S. B. Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso.  Netherlands: N. p., 2014. 
Web.  doi:10.1016/j.cpc.2014.08.023.

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                    Karasiev, Valentin V., Sjostrom, Travis, & Trickey, S. B. Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso.  Netherlands.  https://doi.org/10.1016/j.cpc.2014.08.023

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                    Karasiev, Valentin V., Sjostrom, Travis, and Trickey, S. B. Mon .  
"Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso".  Netherlands.  https://doi.org/10.1016/j.cpc.2014.08.023.

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@article{osti_1556282,

  title        = {Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso},

  author       = {Karasiev, Valentin V. and Sjostrom, Travis and Trickey, S. B.},

  abstractNote = {},

  doi          = {10.1016/j.cpc.2014.08.023},

  journal      = {Computer Physics Communications},

  number       = 12,

  volume       = 185,

  place        = {Netherlands},

  year         = {Mon Dec 01 00:00:00 EST 2014},

  month        = {Mon Dec 01 00:00:00 EST 2014}

}

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