Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00142
Abstract: Non-orthogonal localized molecular orbitals (NOLMOs) have been employed as building blocks for the divide-and-conquer (DC) linear scaling method. The NOLMOs are calculated from subsystems and used for constructing the density matrix (DM) of the entire… read more here.
Keywords: divide conquer; localized molecular; linear scaling; approach linear ... See more keywords
Fragment Localized Molecular Orbitals
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DOI: 10.1021/acs.jctc.2c00359
Abstract: We introduce the concept of fragment localized molecular orbitals (FLMOs), which are Hartree–Fock molecular orbitals localized in specific fragments constituting a molecular system. In physical terms, we minimize the local electronic energies of the different… read more here.
Keywords: fragment localized; molecular orbitals; localized molecular;
Dynamical exchange and phase induced switching of a localized molecular spin
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.98.174438
Abstract: We address the dynamics of a localized molecular spin under the influence of external voltage pulses using a generalized spin equation of motion which incorporates anisotropic fields, nonequilibriu ... read more here.
Keywords: phase induced; localized molecular; molecular spin; dynamical exchange ... See more keywords