Cargando…
Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties
[Image: see text] The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules as well as polarization and dispersion interactions between them. Three effective parameters...
Autores principales: | , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10351863/ https://www.ncbi.nlm.nih.gov/pubmed/37385598 http://dx.doi.org/10.1021/acs.jpclett.3c01221 |
_version_ | 1785074398743494656 |
---|---|
author | Góger, Szabolcs Khabibrakhmanov, Almaz Vaccarelli, Ornella Fedorov, Dmitry V. Tkatchenko, Alexandre |
author_facet | Góger, Szabolcs Khabibrakhmanov, Almaz Vaccarelli, Ornella Fedorov, Dmitry V. Tkatchenko, Alexandre |
author_sort | Góger, Szabolcs |
collection | PubMed |
description | [Image: see text] The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules as well as polarization and dispersion interactions between them. Three effective parameters (frequency, mass, and charge) fully characterize the QDO Hamiltonian and are adjusted to reproduce response properties. However, the soaring success of coupled QDOs for many-atom systems remains fundamentally unexplained, and the optimal mapping between atoms/molecules and oscillators has not been established. Here we present an optimized parametrization (OQDO) where the parameters are fixed by using only dipolar properties. For the periodic table of elements as well as small molecules, our model accurately reproduces atomic (spatial) polarization potentials and multipolar dispersion coefficients, elucidating the high promise of the presented model in the development of next-generation quantum-mechanical force fields for (bio)molecular simulations. |
format | Online Article Text |
id | pubmed-10351863 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-103518632023-07-18 Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties Góger, Szabolcs Khabibrakhmanov, Almaz Vaccarelli, Ornella Fedorov, Dmitry V. Tkatchenko, Alexandre J Phys Chem Lett [Image: see text] The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules as well as polarization and dispersion interactions between them. Three effective parameters (frequency, mass, and charge) fully characterize the QDO Hamiltonian and are adjusted to reproduce response properties. However, the soaring success of coupled QDOs for many-atom systems remains fundamentally unexplained, and the optimal mapping between atoms/molecules and oscillators has not been established. Here we present an optimized parametrization (OQDO) where the parameters are fixed by using only dipolar properties. For the periodic table of elements as well as small molecules, our model accurately reproduces atomic (spatial) polarization potentials and multipolar dispersion coefficients, elucidating the high promise of the presented model in the development of next-generation quantum-mechanical force fields for (bio)molecular simulations. American Chemical Society 2023-06-29 /pmc/articles/PMC10351863/ /pubmed/37385598 http://dx.doi.org/10.1021/acs.jpclett.3c01221 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Góger, Szabolcs Khabibrakhmanov, Almaz Vaccarelli, Ornella Fedorov, Dmitry V. Tkatchenko, Alexandre Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties |
title | Optimized Quantum
Drude Oscillators for Atomic and
Molecular Response Properties |
title_full | Optimized Quantum
Drude Oscillators for Atomic and
Molecular Response Properties |
title_fullStr | Optimized Quantum
Drude Oscillators for Atomic and
Molecular Response Properties |
title_full_unstemmed | Optimized Quantum
Drude Oscillators for Atomic and
Molecular Response Properties |
title_short | Optimized Quantum
Drude Oscillators for Atomic and
Molecular Response Properties |
title_sort | optimized quantum
drude oscillators for atomic and
molecular response properties |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10351863/ https://www.ncbi.nlm.nih.gov/pubmed/37385598 http://dx.doi.org/10.1021/acs.jpclett.3c01221 |
work_keys_str_mv | AT gogerszabolcs optimizedquantumdrudeoscillatorsforatomicandmolecularresponseproperties AT khabibrakhmanovalmaz optimizedquantumdrudeoscillatorsforatomicandmolecularresponseproperties AT vaccarelliornella optimizedquantumdrudeoscillatorsforatomicandmolecularresponseproperties AT fedorovdmitryv optimizedquantumdrudeoscillatorsforatomicandmolecularresponseproperties AT tkatchenkoalexandre optimizedquantumdrudeoscillatorsforatomicandmolecularresponseproperties |