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dc.contributor.authorPanadés Barrueta, Ramón Lorenzo
dc.contributor.authorMartínez Núñez, Emilio
dc.contributor.authorPeláez, Daniel
dc.date.accessioned2020-04-06T20:55:02Z
dc.date.available2020-04-06T20:55:02Z
dc.date.issued2019
dc.identifier.citationPanadés-Barrueta RL, Martínez-Núñez E and Peláez D (2019) Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations. Front. Chem. 7:576. doi: 10.3389/fchem.2019.00576
dc.identifier.issn2296-2646
dc.identifier.urihttp://hdl.handle.net/10347/21211
dc.description.abstractWe present Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF), an automated methodology for the generation of global potential energy surfaces (PES), molecular properties surfaces, e.g., dipole, polarizabilities, etc. using a single random geometry as input. The SRP-MGPF workflow integrates: (i) a fully automated procedure for the global topographical characterization of a (intermolecular) PES based on the Transition State Search Using Chemical Dynamical Simulations (TSSCDS) family of methods;i (ii) the global optimization of the parameters of a semiempirical Hamiltonian in order to reproduce a given level of electronic structure theory; and (iii) a tensor decomposition algorithm which turns the resulting SRP-PES into sum of products (Tucker) form with the Multigrid POTFIT algorithm. The latter is necessary for quantum dynamical studies within the Multiconfiguration Time-Dependent Hartree (MCTDH) quantum dynamics method. To demonstrate our approach, we have applied our methodology to the cis-trans isomerization reaction in HONO in full dimensionality (6D). The resulting SRP-PES has been validated through the computation of classical on-the-fly dynamical calculations as well as calculations of the lowest vibrational eigenstates of HONO as well as high-energy wavepacket propagations
dc.description.sponsorshipRP-B thanks the Région Hauts-de-France and the Université de Lille for a Ph.D. Fellowship. RP-B and DP thank the Région Hauts-de-France and the Ministére de l'Enseignement Supérieur et de la Recherche (CPER Climibio), and the European Fund for Regional Economic Development for their financial support. This work has been partially supported by the Agence Nationale de la Recherche through the Labex CaPPA (ANR-11-LABX-0005-01). EM-N thanks Xunta de Galicia (Research Grant No. ED431C 2017/17)
dc.language.isoeng
dc.publisherFrontiers Media
dc.rightsCopyright © 2019 Panadés-Barrueta, Martínez-Núñez and Peláez. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectPES
dc.subjectSums-of-products
dc.subjectTensor-decomposition
dc.subjectQuantum dynamics
dc.subjectReparametrized semiempirical
dc.subjectTSSCDS
dc.subjectGlobal optimization
dc.titleSpecific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations
dc.typeinfo:eu-repo/semantics/article
dc.identifier.DOI10.3389/fchem.2019.00576
dc.relation.publisherversionhttps://doi.org/10.3389/fchem.2019.00576
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física
dc.description.peerreviewedSI


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Copyright © 2019 Panadés-Barrueta, Martínez-Núñez and Peláez. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms
Except where otherwise noted, this item's license is described as  Copyright © 2019 Panadés-Barrueta, Martínez-Núñez and Peláez. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms





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