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Linear-scaling generation of potential energy surfaces using a double incremental expansion
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Aarhus University, Denmark.
2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 6, 064105Article in journal (Refereed) Published
Abstract [en]

We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local coordinates in this context allows the generation of PESs in a very cost-efficient way. For this, we employ the recently introduced flexible adaptation of local coordinates of nuclei (FALCON) coordinates. By introducing an additional transformation step, concerning only a fraction of the vibrational degrees of freedom, we can achieve linear scaling of the accumulated cost of the single point calculations required in the PES generation. Numerical examples of these double incremental approaches for oligo-phenyl examples show fast convergence with respect to the maximum number of simultaneously treated fragments and only a modest error introduced by the additional transformation step. The approach, presented here, represents a major step towards the applicability of vibrational wave function methods to sizable, covalently bound systems.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2016. Vol. 145, no 6, 064105
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-192734DOI: 10.1063/1.4960189ISI: 000381680300005ScopusID: 2-s2.0-84982156270OAI: diva2:974435

QC 20160926

Available from: 2016-09-26 Created: 2016-09-20 Last updated: 2016-09-26Bibliographically approved

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