A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

Theodoros Tsatsoulis; Felix Hummel; Denis Usvyat; Martin Schütz; George H. Booth; Simon S. Binnie; Michael J. Gillan; Dario Alfè; Angelos Michaelides; Andreas Grüneis

doi:10.1063/1.4984048

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat, Martin Schütz, George H. Booth, Simon S. Binnie, Michael J. Gillan, Dario Alfè, Angelos Michaelides, Andreas Grüneis

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Abstract

We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Furthermore we compare the predicted adsorption energies to those obtained employing widely used van der Waals density-functionals. Our findings show that quantum chemical approaches are becoming a robust and reliable tool for condensed phase electronic structure calculations, providing an additional tool that can also help in potentially improving currently available van der Waals density-functionals.

Original language	English
Article number	204108
Number of pages	9
Journal	Journal of Chemical Physics
Volume	146
Issue number	20
Early online date	26 May 2017
DOIs	https://doi.org/10.1063/1.4984048
Publication status	Published - 28 May 2017

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10.1063/1.4984048Licence: CC BY

A Comparison Between Quantum_TSATSOULIS_Accepted 11May2017_GOLD VoR CCBYFinal published version, 2.04 MBLicence: CC BY

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abstract = "We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Furthermore we compare the predicted adsorption energies to those obtained employing widely used van der Waals density-functionals. Our findings show that quantum chemical approaches are becoming a robust and reliable tool for condensed phase electronic structure calculations, providing an additional tool that can also help in potentially improving currently available van der Waals density-functionals.",

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AU - Tsatsoulis, Theodoros

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AU - Usvyat, Denis

AU - Schütz, Martin

AU - Booth, George H.

AU - Binnie, Simon S.

AU - Gillan, Michael J.

AU - Alfè, Dario

AU - Michaelides, Angelos

AU - Grüneis, Andreas

PY - 2017/5/28

Y1 - 2017/5/28

N2 - We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Furthermore we compare the predicted adsorption energies to those obtained employing widely used van der Waals density-functionals. Our findings show that quantum chemical approaches are becoming a robust and reliable tool for condensed phase electronic structure calculations, providing an additional tool that can also help in potentially improving currently available van der Waals density-functionals.

AB - We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Furthermore we compare the predicted adsorption energies to those obtained employing widely used van der Waals density-functionals. Our findings show that quantum chemical approaches are becoming a robust and reliable tool for condensed phase electronic structure calculations, providing an additional tool that can also help in potentially improving currently available van der Waals density-functionals.

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A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

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Bringing Wavefunction-Based Computational Methods to the Solid State

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A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

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Bringing Wavefunction-Based Computational Methods to the Solid State

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