Bound States of the Exchange—Correlation Excitons in the Uniform Electron Gas by the Monte Carlo Simulations

Abstract

The modified path integral representation of Wigner functions and the new Monte Carlo approach has been suggested to account for the impact of the interparticle interaction on the Pauli exclusion principle of fermions. This approach also allows to calculate the momentum distribution functions and to reduce the “sign problem” that is inaccessible to the standard path integral Monte Carlo methods. The obtained pair electron–electron distribution functions for the “uniform electron gas” demonstrate the short-range quantum ordering of electrons associated with exchange-correlation excitons. The exchange-correlation exciton is caused by the interaction of electrons with positively charged exchange holes and the excluded volume effect. The developed approach allows one to study the density–temperature range of the exciton arising, existence, and decay. Using the potential of the mean force and semiclassical Bohr–Sommerfeld quantization condition, we have demonstrated the existence of bound states disturbing the Maxwellian distribution and estimated their average energy levels. The exchange-correlation excitons have not been observed earlier in the standard path integral Monte Carlo simulations.

Keywords

• Wigner function
• path integral Monte Carlo
• sign problem
• Coulomb system
• exchange-correlation exciton
• momentum distribution