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@ARTICLE{Kalikka:884736,
      author       = {Kalikka, J. and Akola, Jaakko and Jones, R. O. and Schober,
                      H. R.},
      title        = {{D}ensity functional and classical simulations of liquid
                      and glassy selenium},
      journal      = {Physical review / B},
      volume       = {102},
      number       = {10},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2020-03230},
      pages        = {104202},
      year         = {2020},
      abstract     = {Molecular dynamics simulations of liquid and glassy
                      selenium have been carried out using density functional
                      (400–773 K, 600 atoms) and classical force field
                      (290–500 K, 5488 atoms) methods. Structural features
                      (structure factors, pair distribution functions, bond
                      lengths, bond and dihedral angles, cavities) and dynamical
                      properties (diffusion coefficients, power spectra, sound
                      velocity, collective excitations, bond lifetimes) agree well
                      with experimental data where available. The structures are
                      predominantly chainlike, with a small fraction of rings with
                      a range of sizes, and large cavity volumes lead to flexible
                      chains. It is striking that the density functional
                      simulations show very few Se8 rings at 600 K and below.},
      cin          = {PGI-2 / PGI-1 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-2-20110106 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {144 - Controlling Collective States (POF3-144) / Density
                      functional calculations with molecular dynamics -- amorphous
                      and crystalline materials $(jiff05_20190501)$ / Dynamics of
                      glasses and their melts $(jiff07_20160501)$},
      pid          = {G:(DE-HGF)POF3-144 / $G:(DE-Juel1)jiff05_20190501$ /
                      $G:(DE-Juel1)jiff07_20160501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000571652100002},
      doi          = {10.1103/PhysRevB.102.104202},
      url          = {https://juser.fz-juelich.de/record/884736},
}