Blar i forfatter "Fasshauer, Elke"

Viser treff 1-2 av 2

    • The DIRAC code for relativistic molecular calculations 

      Saue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans-Jørgen Aa.; Visscher, Luuk; Aucar, Ignacio Agustín; Di Remigio, Roberto; Dyall, Kenneth G.; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loïc; Hedegård, Erik Donovan; Helmich-Paris, Benjamin; Ilias, Miroslav; Jacob, Christoph R.; Knecht, Stefan; Lærdahl, Jon Kristen; Vidal, Marta L; Nayak, Malaya K.; Olejniczak, Małgorzata; Olsen, Jógvan Magnus Haugaard; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; van Stralen, Joost N. P. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-26)
      DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster theory. At the self-consistent-field level, a ...

    • Non-nearest neighbour ICD in clusters 

      Fasshauer, Elke (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-04-19)
      Interatomic Coulombic decay (ICD) is an electronic decay process of excited, ionized systems. It has been shown to occur in a multitude of small and large systems. The effects of more than one possible decay partner are discussed in detail illustrated by simulated ICD electron spectra of NeAr clusters and pure Ne clusters. Hereby, the mostly underestimated contribution of decay with non-nearest ...