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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Related Experiment Video

Updated: May 24, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

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Published on: April 8, 2020

Can orbital-free density functional theory simulate molecules?

Junchao Xia1, Chen Huang, Ilgyou Shin

  • 1Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of Chemical Physics
|March 3, 2012
PubMed
Summary
This summary is machine-generated.

Orbital-free density functional theory (OFDFT) using the Huang-Carter kinetic energy density functional (KEDF) shows promise for simulating large systems, accurately predicting molecular properties for covalent bonds.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Orbital-free density functional theory (OFDFT) offers computational efficiency for large systems.
  • Approximating kinetic energy in OFDFT limits accuracy compared to Kohn-Sham DFT (KSDFT).

Purpose of the Study:

  • To evaluate the Huang-Carter (HC) kinetic energy density functional (KEDF) for describing covalent bonds in molecules within OFDFT.
  • To assess the performance of HC-OFDFT against benchmark KSDFT results for molecular properties.

Main Methods:

  • Calculated homonuclear diatomic molecules using OFDFT with the HC KEDF.
  • Varied HC KEDF parameters (λ and β) and analyzed their correlation with molecular properties.
  • Compared OFDFT results with benchmark Kohn-Sham DFT (KSDFT) calculations.

Main Results:

  • HC-OFDFT achieved good agreement with KSDFT for bond dissociation energy, equilibrium bond length, and vibrational frequency.
  • Optimal HC KEDF parameter λ correlated with the HOMO-LUMO energy gap.
  • Deficiencies remain in describing electron density in bonding regions and magnetic states.

Conclusions:

  • The HC KEDF improves OFDFT's description of covalent systems but requires further development.
  • OFDFT with HC KEDF is a promising step towards accurate, large-scale simulations of covalent materials.
  • Further research is needed to address limitations in electron density and magnetic property predictions.