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Why Is MP2-Water "Cooler" and "Denser" than DFT-Water?

Identifieur interne : 000D08 ( Main/Corpus ); précédent : 000D07; suivant : 000D09

Why Is MP2-Water "Cooler" and "Denser" than DFT-Water?

Auteurs : Soohaeng Yoo Willow ; Xiao Cheng Zeng ; Sotiris S. Xantheas ; Kwang S. Kim ; So Hirata

Source :

The journal of physical chemistry letters [ 1948-7185 ] ; 2016.

RBID : pubmed:26821830

Abstract

Density functional theory (DFT) with a dispersionless generalized gradient approximation (GGA) needs much higher temperature and pressure than the ambient conditions to maintain water in the liquid phase at the correct (1 g/cm(3)) density during first-principles simulations. Conversely, ab initio second-order many-body perturbation (MP2) calculations of liquid water require lower temperature and pressure than DFT/GGA to keep water liquid. Here we present a unifying explanation of these trends derived from classical water simulations using a polarizable force field with different sets of parameters. We show that the different temperatures and pressures between DFT/GGA and MP2 at which the simulated water displays the experimentally observed liquid structure under the ambient conditions can be largely explained by their differences in polarizability and dispersion interaction, respectively. In DFT/GGA, the polarizability and thus the induced dipole moments and the hydrogen-bond strength are all overestimated. This hinders the rotational motion of molecules and requires a higher temperature for DFT-water to be liquid. MP2 gives a stronger dispersion interaction and thus shorter intermolecular distances than dispersionless DFT/GGA, which is why MP2-water is denser than DFT-water under the same external pressure.

DOI: 10.1021/acs.jpclett.5b02430
PubMed: 26821830

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pubmed:26821830

Le document en format XML

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<author><name sortKey="Willow, Soohaeng Yoo" sort="Willow, Soohaeng Yoo" uniqKey="Willow S" first="Soohaeng Yoo" last="Willow">Soohaeng Yoo Willow</name>
<affiliation><nlm:affiliation>Department of Chemistry, University of Illinois at Urbana-Champaign , 600 South Mathews Avenue, Urbana, Illinois 61801, United States.</nlm:affiliation>
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<author><name sortKey="Zeng, Xiao Cheng" sort="Zeng, Xiao Cheng" uniqKey="Zeng X" first="Xiao Cheng" last="Zeng">Xiao Cheng Zeng</name>
<affiliation><nlm:affiliation>Department of Chemistry, University of Nebraska at Lincoln , 536 Hamilton Hall, Lincoln, Nebraska 68588, United States.</nlm:affiliation>
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<author><name sortKey="Xantheas, Sotiris S" sort="Xantheas, Sotiris S" uniqKey="Xantheas S" first="Sotiris S" last="Xantheas">Sotiris S. Xantheas</name>
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<author><name sortKey="Kim, Kwang S" sort="Kim, Kwang S" uniqKey="Kim K" first="Kwang S" last="Kim">Kwang S. Kim</name>
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<author><name sortKey="Hirata, So" sort="Hirata, So" uniqKey="Hirata S" first="So" last="Hirata">So Hirata</name>
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<front><div type="abstract" xml:lang="en">Density functional theory (DFT) with a dispersionless generalized gradient approximation (GGA) needs much higher temperature and pressure than the ambient conditions to maintain water in the liquid phase at the correct (1 g/cm(3)) density during first-principles simulations. Conversely, ab initio second-order many-body perturbation (MP2) calculations of liquid water require lower temperature and pressure than DFT/GGA to keep water liquid. Here we present a unifying explanation of these trends derived from classical water simulations using a polarizable force field with different sets of parameters. We show that the different temperatures and pressures between DFT/GGA and MP2 at which the simulated water displays the experimentally observed liquid structure under the ambient conditions can be largely explained by their differences in polarizability and dispersion interaction, respectively. In DFT/GGA, the polarizability and thus the induced dipole moments and the hydrogen-bond strength are all overestimated. This hinders the rotational motion of molecules and requires a higher temperature for DFT-water to be liquid. MP2 gives a stronger dispersion interaction and thus shorter intermolecular distances than dispersionless DFT/GGA, which is why MP2-water is denser than DFT-water under the same external pressure. </div>
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<Abstract><AbstractText>Density functional theory (DFT) with a dispersionless generalized gradient approximation (GGA) needs much higher temperature and pressure than the ambient conditions to maintain water in the liquid phase at the correct (1 g/cm(3)) density during first-principles simulations. Conversely, ab initio second-order many-body perturbation (MP2) calculations of liquid water require lower temperature and pressure than DFT/GGA to keep water liquid. Here we present a unifying explanation of these trends derived from classical water simulations using a polarizable force field with different sets of parameters. We show that the different temperatures and pressures between DFT/GGA and MP2 at which the simulated water displays the experimentally observed liquid structure under the ambient conditions can be largely explained by their differences in polarizability and dispersion interaction, respectively. In DFT/GGA, the polarizability and thus the induced dipole moments and the hydrogen-bond strength are all overestimated. This hinders the rotational motion of molecules and requires a higher temperature for DFT-water to be liquid. MP2 gives a stronger dispersion interaction and thus shorter intermolecular distances than dispersionless DFT/GGA, which is why MP2-water is denser than DFT-water under the same external pressure. </AbstractText>
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Why Is MP2-Water "Cooler" and "Denser" than DFT-Water?

Why Is MP2-Water "Cooler" and "Denser" than DFT-Water?

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