We investigate the energy per particle, static structure factor, and momentum distribution of the uniform electron gas for different conditions defined by the dimensionless temperature Θ=0.25−1.0 and average interparticle distance 𝑟𝑠=0.5−80.0 using path-integral Monte Carlo (PIMC) simulations. For small 𝑟s (𝑟s≤10) where the sign problem is particularly challenging, we employ a recent approach based on an analytic continuation of the partition function using a real parameter 𝜉, which allows a generalization from bosons (𝜉=1) to fermions (𝜉=−1). We show that the results are in good agreement with other state-of-the-art methods while requiring low computational resources. For large 𝑟s (𝑟s=80), we use direct PIMC exploiting the good behavior of the thermodynamic properties for negative 𝜉. In this framework we demonstrate that, for large 𝑟𝑠, the small negative region of 𝜉 can be utilized to extract information about the true fermionic limit, where 𝜉=−1.
Study of the uniform electron gas through parametrized partition functions
Tommaso Morresi
;Giovanni Garberoglio;
2025-01-01
Abstract
We investigate the energy per particle, static structure factor, and momentum distribution of the uniform electron gas for different conditions defined by the dimensionless temperature Θ=0.25−1.0 and average interparticle distance 𝑟𝑠=0.5−80.0 using path-integral Monte Carlo (PIMC) simulations. For small 𝑟s (𝑟s≤10) where the sign problem is particularly challenging, we employ a recent approach based on an analytic continuation of the partition function using a real parameter 𝜉, which allows a generalization from bosons (𝜉=1) to fermions (𝜉=−1). We show that the results are in good agreement with other state-of-the-art methods while requiring low computational resources. For large 𝑟s (𝑟s=80), we use direct PIMC exploiting the good behavior of the thermodynamic properties for negative 𝜉. In this framework we demonstrate that, for large 𝑟𝑠, the small negative region of 𝜉 can be utilized to extract information about the true fermionic limit, where 𝜉=−1.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
