Diabatic Many-Body Expansion: Development and Application to Charge-Transfer Reactions.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01231
Abstract: We explore the convergence of the many-body expansion for a prototypical hole-transfer reaction between Zn(0) and Zn(I) in a condensed-phase environment. Poor convergence of state energies is seen when the adiabatic representation is used, which… read more here.
Keywords: many body; diabatic many; body expansion; charge transfer ... See more keywords
Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion.
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DOI: 10.1021/acs.jctc.1c00765
Abstract: The balance between cost-effective and sufficiently accurate methods represents the proverbial "promised land" for quantum chemistry calculations. The burden thus falls upon theoretical and computational chemists to provide such alternatives to mitigate the issues that… read more here.
Keywords: self consistent; consistent field; body expansion; mbe ... See more keywords
Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD).
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00780
Abstract: We present a protocol for classical and nuclear quantum dynamics, in which the energies and forces are generated by the many-body expansion (MBE), and apply it to water clusters using the TTM2.1-F and MB-Pol interaction… read more here.
Keywords: many body; four body; body expansion; expansion mbe ... See more keywords
On the Many-Body Expansion of an Interaction Energy of Some Supramolecular Halogen-Containing Capsules
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DOI: 10.3390/molecules26154431
Abstract: A tetramer model was investigated of a remarkably stable iodine-containing supramolecular capsule that was most recently characterized by other authors, who described emergent features of the capsule’s formation. In an attempt to address the surprising… read more here.
Keywords: energy; many body; expansion interaction; interaction energy ... See more keywords