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Energy Bands in Solids01:01

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Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
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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:
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Singles correlation energy contributions in solids.

Jiří Klimeš1, Merzuk Kaltak2, Emanuele Maggio2

  • 1Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, CZ-12116 Prague 2, Czech Republic.

The Journal of Chemical Physics
|September 17, 2015
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Summary
This summary is machine-generated.

This study enhances the random phase approximation (RPA) for condensed matter by exploring the impact of "singles" contributions. Incorporating these improves accuracy for various solid-state systems, offering better correlation energy calculations.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Condensed matter physics

Background:

  • The random phase approximation (RPA) is a valuable tool for calculating correlation energy in condensed matter systems.
  • Improving the accuracy of RPA is crucial for advanced materials science and quantum simulations.
  • The role of "singles" contributions in RPA calculations remains an area for refinement.

Purpose of the Study:

  • To investigate the significance of "singles" contributions for enhancing the accuracy of the random phase approximation.
  • To develop and evaluate new approximations for "singles" within the RPA framework.
  • To assess the impact of "singles" on the correlation energy of various solid-state systems.

Main Methods:

  • Derivation of RPA using adiabatic connection and fluctuation dissipation theorem with varying density.
  • Re-derivation of Görling-Levy perturbation theory "singles".
  • Introduction of a new "singles" approximation using the RPA density matrix.

Main Results:

  • The modified RPA derivation yields results comparable to standard perturbation theory.
  • A novel approximation for "singles" is proposed and analyzed.
  • The study demonstrates the importance of "singles" for weakly bonded systems like rare gas solids, ice, and adsorbed water.

Conclusions:

  • "Singles" contributions play a significant role in improving RPA correlation energy calculations for condensed matter.
  • The developed methods offer a pathway to more accurate theoretical predictions for solid-state properties.
  • Further investigation into "singles" is warranted for covalently and metallically bonded systems.