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In Situ Transmission Electron Microscopy with Biasing and Fabrication of Asymmetric Crossbars Based on Mixed-Phased a-VOx
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Vanadium oxide compounds with quantum Monte Carlo.

Annika Bande1, Arne Lüchow

  • 1Institut für Physikalische Chemie, RWTH Aachen University, Landoltweg 2, 52056 Aachen, Germany.

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Summary
This summary is machine-generated.

This study used diffusion quantum Monte Carlo calculations to determine the energies of vanadium oxide molecules. Results show higher accuracy with BP86 orbitals for fixed-node approximations in quantum chemistry.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Materials science

Background:

  • Vanadium oxides are crucial in catalysis and materials science.
  • Accurate theoretical calculations are needed to understand their properties.

Purpose of the Study:

  • To calculate atomization, ionization, and oxygen abstraction energies for vanadium oxide molecules (VOn, n=1-4) and V2O5.
  • To compare the accuracy of different computational methods and approximations.

Main Methods:

  • Diffusion quantum Monte Carlo (DQMC) method.
  • Fixed-node approximation using guide functions from B3LYP and BP86 calculations.
  • Comparison of all-electron and pseudopotential calculations for the oxygen atom.

Main Results:

  • DQMC calculations provide accurate energetic properties for vanadium oxides.
  • BP86 orbitals yielded higher accuracy in the fixed-node approximation compared to B3LYP.
  • The accuracy of DQMC was comparable to coupled cluster with single, double, and triple excitations (CCSD(T)) calculations.

Conclusions:

  • Diffusion quantum Monte Carlo is a reliable method for studying vanadium oxide energetics.
  • The choice of guide function orbitals significantly impacts accuracy.
  • Theoretical predictions align well with experimental data where available.