Browsing Kjemisk institutt by Author "Wibowo, Meilani"
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Speake, Benjamin T.; Irons, Tom JP; Wibowo, Meilani; Johnson, Andrew G; David, Grégoire; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree–Fock, ...
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Wibowo, Meilani; Irons, Tom J. P.; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)An implementation of real-time time-dependent Hartree–Fock (RT-TDHF) and current density functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is presented. In contrast to earlier implementations, ...
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Wibowo, Meilani; Huynh, Bang C.; Cheng, Chi Y.; Irons, Tom JP; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this ...