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Related Experiment Video

Updated: May 29, 2026

Measuring the Densities of Aqueous Glasses at Cryogenic Temperatures
09:50

Measuring the Densities of Aqueous Glasses at Cryogenic Temperatures

Published on: June 28, 2017

Self-consistency in frozen-density embedding theory based calculations.

Francesco Aquilante1, Tomasz A Wesołowski

  • 1Université de Genève, Département de Chimie Physique 30, quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.

The Journal of Chemical Physics
|September 8, 2011
PubMed
Summary

Neglecting a specific term in frozen-density embedding theory (FDET) minimally impacts total energy but significantly alters orbital energies for hydrogen bonds. This approximation is suitable for some methods but not recommended for others.

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Last Updated: May 29, 2026

Measuring the Densities of Aqueous Glasses at Cryogenic Temperatures
09:50

Measuring the Densities of Aqueous Glasses at Cryogenic Temperatures

Published on: June 28, 2017

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Frozen-Density Embedding Theory (FDET) is a powerful method for studying complex molecular systems.
  • The non-electrostatic part of the FDET embedding potential, specifically the bi-functional ΔF(MD)[ρ(A)], is crucial for accuracy.
  • Understanding the approximations for ΔF(MD)[ρ(A)] is essential for reliable calculations.

Purpose of the Study:

  • To numerically assess the impact of neglecting the bi-functional derivative δΔF(MD)[ρ(A)]/δρ(A)(r) in FDET calculations.
  • To investigate the consequences of this approximation on total energies and orbital energies, particularly for hydrogen-bonded systems.
  • To provide guidance on the applicability of this approximation in different computational methods.

Main Methods:

  • Numerical examination of the bi-functional derivative δΔF(MD)[ρ(A)]/δρ(A)(r) in FDET.
  • Analysis of hydrogen-bonded model systems using Hartree-Fock wavefunctions.
  • Comparison of results with and without the inclusion of δΔF(MD)[ρ(A)]/δρ(A)(r) in the embedding potential and energy.

Main Results:

  • Neglecting δΔF(MD)[ρ(A)]/δρ(A)(r) marginally affects total interaction energy (less than 5% change) in hydrogen-bonded systems.
  • Qualitative changes are observed in hydrogen-bonding induced shifts of orbital energies when δΔF(MD)[ρ(A)]/δρ(A)(r) is neglected.
  • Errors from neglecting δΔF(MD)[ρ(A)]/δρ(A)(r) do not cancel, but add to errors from approximating the non-additive kinetic potential.

Conclusions:

  • Neglecting δΔF(MD)[ρ(A)]/δρ(A)(r) can be a reasonable approximation for multi-reference variational methods with appropriate active space choices.
  • This approximation is not recommended for single-reference perturbative methods due to potential self-consistency violations and significant effects on orbital energies.
  • Accurate treatment of the bi-functional derivative is important for reliable predictions in electronic structure calculations using FDET.