Blar i forfatter "Gomes, Andre Severo Pereira"

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    • 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 ...

    • Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures 

      Pototschnig, Johann V.; Papadopoulos, Anastasios; Lyakh, Dmitry I.; Repisky, Michal; Halbert, Loïc; Gomes, Andre Severo Pereira; Jensen, Hans Jørgen Aa.; Visscher, Lucas (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-08-09)
      In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules ...