For electronic structure calculation, when optimizing the wavefunction for an infinite periodic material, the proton-proton energy is needed to monitor the convergence of the SCF loop.

How is the proton-proton energy computed to ensure convergence of the SCF loop in electronic structure calculations for infinite periodic materials?


1 Answer 1


In electronic structure calculations for infinite periodic materials, the proton-proton energy is typically not directly computed or used to monitor the convergence of the self-consistent field (SCF) loop. Instead, the focus is on the total energy convergence, which includes the contributions from electron-electron interactions, electron-nucleus interactions, and kinetic energy.

The SCF loop in electronic structure calculations aims to optimize the wavefunction of the system by iteratively solving the Schrödinger equation. The convergence of the SCF loop is typically determined by comparing the total energy of the system between successive iterations. When the total energy changes by a small amount (below a predefined threshold) between iterations, it is considered converged.

In periodic calculations, the interactions between protons (nuclei) are usually accounted for using a combination of pseudopotentials (which describe the electron-nucleus interactions) and periodic boundary conditions (which mimic the infinite repetition of the crystal lattice). The electron-electron interactions are treated using techniques such as density functional theory (DFT) or wavefunction-based methods like Hartree-Fock theory.

Generally speaking, in many-body electronic structure calculations, the nuclei of the molecules or clusters being studied are typically considered stationary, following the Born-Oppenheimer approximation. This approximation allows us to create a static external potential V, within which the electrons dynamically interact.


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