Blar i forfatter Artikler, rapporter og annet (kjemi) "Visscher, Lucas"

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    • Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors 

      Senjean, Bruno; Sen, Souloke; Repisky, Michal; Knizia, Gerald; Visscher, Lucas (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-02-08)
      Localization of molecular orbitals finds its importance in the representation of chemical bonding (and antibonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic and bonding orbitals [G. Knizia, J. Chem. Theory Comput. 2013, 9, 11, 4834–4843] to relativistic applications using complex and quaternion spinors, as well as to ...

    • 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 ...