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Multicomponent density functional theory: Including the density gradient in the electron-proton correlation

Zhen Tao1, Yang Yang1, Sharon Hammes-Schiffer1

  • 1Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, USA.

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|October 3, 2019
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A new electron-proton correlation functional (epc19) improves quantum chemistry calculations by accurately describing proton densities and energies. This method enhances the understanding of nuclear quantum effects and isotope impacts in various systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Multicomponent density functional theory (DFT) offers advantages for including nuclear quantum effects.
  • The nuclear-electronic orbital (NEO) framework treats nuclei and electrons quantum mechanically.
  • Previous functionals (epc17, epc18) improved accuracy but lacked simultaneous precision in densities and energies.

Purpose of the Study:

  • To develop a novel electron-proton correlation functional for enhanced accuracy in quantum chemistry.
  • To simultaneously achieve accurate proton densities and energies within the NEO-DFT framework.
  • To investigate the impact of nuclear quantum effects on molecular geometries.

Main Methods:

  • Derivation and implementation of a generalized gradient approximation (GGA) functional, epc19.
  • Dependence of epc19 on electron and proton density gradients and densities.
  • Application of the NEO-DFT/epc19 method to hydrogen and deuterium systems.

Main Results:

  • The epc19 functional accurately predicts both proton densities and energies simultaneously.
  • It reproduces the influence of nuclear quantum effects on optimized molecular geometries.
  • NEO-DFT/epc19 provides accurate results for both hydrogen and deuterium without further parameterization.

Conclusions:

  • The epc19 functional effectively captures key aspects of electron-proton correlation, highlighting the importance of gradient terms.
  • This advancement enables more comprehensive studies of nuclear quantum effects and isotope effects.
  • The developed method opens new avenues for exploring diverse chemical and physical systems.