HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory


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  <dc:creator>Timrov, Iurii</dc:creator>
  <dc:creator>Marzari, Nicola</dc:creator>
  <dc:creator>Cococcioni, Matteo</dc:creator>
  <dc:date>2022-06-13</dc:date>
  <dc:description>We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive supercells of the traditional linear-response approach; instead, unit cells are used with monochromatic perturbations that significantly reduce the computational cost of determining Hubbard parameters. HP is an open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, HP is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing Hubbard parameters self-consistently for the phospho-olivine LixMn0.5Fe0.5PO4 (x=0, 0.5, 1) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2022.77</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:v6-zd</dc:identifier>
  <dc:identifier>mcid:2022.77</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1382</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Hubbard parameters</dc:subject>
  <dc:subject>linear-response theory</dc:subject>
  <dc:subject>density-functional perturbation theory</dc:subject>
  <dc:subject>self-interaction corrections</dc:subject>
  <dc:subject>transition-metal compounds</dc:subject>
  <dc:subject>Quantum ESPRESSO</dc:subject>
  <dc:subject>open-source software</dc:subject>
  <dc:subject>open science</dc:subject>
  <dc:subject>CSCS</dc:subject>
  <dc:subject>MARVEL/OSP</dc:subject>
  <dc:title>HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>