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Analyzing the errors of DFT approximations for compressed water systems.

D Alfè1, A P Bartók2, G Csányi2

  • 1Department of Earth Sciences, UCL, London WC1E 6BT, United Kingdom.

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Density functional theory (DFT) approximations show significant errors for compressed water. Correcting for 1- and 2-body interactions is insufficient; beyond-2-body errors are substantial in both liquid and cluster systems.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Density Functional Theory (DFT) is widely used for materials simulations.
  • Accurate modeling of compressed water is crucial for understanding various physical and chemical processes.
  • Existing DFT approximations like PBE and BLYP have known limitations for condensed phases.

Purpose of the Study:

  • To extensively study the errors of PBE and BLYP DFT approximations for compressed water systems.
  • To evaluate the effectiveness of 1- and 2-body error corrections using Gaussian approximation potentials.
  • To investigate errors in both compressed liquid water and water clusters.

Main Methods:

  • Employed first-principles molecular dynamics simulations for liquid water.
  • Utilized Quantum Monte Carlo (QMC) benchmarks for energy calculations.
  • Analyzed errors by comparing simulation data with experimental pressure and neutron diffraction data.
  • Investigated errors in compressed water clusters (trimer to 27-mer).

Main Results:

  • DFT approximations exhibit significant errors for compressed liquid water and clusters.
  • Correction for 1- and 2-body errors alone does not sufficiently improve accuracy.
  • Beyond-2-body errors contribute substantially to the overall DFT errors.
  • A 3-body energy correction method shows promise for reducing remaining errors.

Conclusions:

  • Standard DFT approximations require significant corrections for accurate compressed water modeling.
  • Beyond-2-body effects are critical and must be accounted for.
  • Further development of many-body corrections is needed for high-accuracy DFT simulations of condensed systems.