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Related Concept Videos

Thermodynamic Potentials01:26

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
Electronic Structure of Atoms02:28

Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
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Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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The work...
Lattice Energies of Ionic Crystals01:27

Lattice Energies of Ionic Crystals

Lattice energy represents the energy released when gaseous cations and anions combine to form an ionic solid, reflecting the strength of electrostatic interactions within the crystal. This process is fundamentally governed by Coulombic attraction between oppositely charged ions, where the potential energy varies inversely with the interionic distance and directly with the product of ionic charges. As ions approach one another, the electrostatic energy becomes increasingly negative, indicating a...
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.

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Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.

M Burkatzki1, Claudia Filippi, M Dolg

  • 1Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. m.burkatzki@gmx.de

The Journal of Chemical Physics
|December 3, 2008
PubMed
Summary

New pseudopotentials for 3d transition metals (Sc-Zn) are introduced, suitable for quantum chemical calculations, including quantum Monte Carlo (QMC). These energy-consistent, singularity-free pseudopotentials show good performance in studies of Sc and Ti atoms and oxides.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Solid State Physics

Background:

  • Development of accurate and efficient computational methods is crucial for understanding chemical and physical properties.
  • Scalar-relativistic Hartree-Fock pseudopotentials offer a computationally tractable approach for heavy elements.
  • Existing pseudopotential sets may not cover all relevant transition metal elements.

Purpose of the Study:

  • To extend the existing set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials to include 3d transition metals (Scandium to Zinc).
  • To develop pseudopotentials suitable for quantum Monte Carlo (QMC) calculations by avoiding nuclear singularity.
  • To provide accompanying Gaussian basis sets and parameter sets for practical application.

Main Methods:

  • Generation of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials for 3d transition metals.
  • Ensuring pseudopotentials are singularity-free at the nucleus.
  • Development of accompanying VnZ (n=T,Q) Gaussian basis sets.
  • Validation through coupled cluster, configuration interaction, and QMC calculations.

Main Results:

  • Successfully generated and parameterized pseudopotentials for Sc through Zn.
  • Demonstrated the suitability of the pseudopotentials for QMC by ensuring no nuclear singularity.
  • Validated the performance of the pseudopotentials through calculations on Sc and Ti atoms and their oxides.
  • Basis sets in standard Gaussian representation are provided.

Conclusions:

  • The new set of pseudopotentials effectively extends computational capabilities for 3d transition metals.
  • The developed pseudopotentials are versatile and applicable to various quantum chemical methods beyond QMC.
  • These pseudopotentials will facilitate more accurate and efficient theoretical studies of systems containing 3d transition metals.