Thermodynamic properties of the finite-temperature electron gas by the fermionic path integral Monte Carlo method

Abstract

The new {\em ab initio} quantum path integral Monte Carlo approach has been developed and applied for the entropy difference calculations for the strongly coupled degenerated uniform electron gas (UEG), a well--known model of simple metals. Calculations have been carried out at finite temperature in canonical ensemble over the wide density and temperature ranges. Obtained data may be crucial for density functional theory. Improvements of the developed approach include the Coulomb and exchange interaction of fermions in the basic Monte Carlo cell and its periodic images and the proper change of variables in the path integral measure. The developed approach shows good agreement with available results for fermions even at temperature four times less than the Fermi energy and practically doesn't suffer from the "fermionic sign problem", which takes place in standard path integral Monte Carlo simulations of degenerate fermionic systems. Presented results include pair distribution functions, isochors and isotherms of pressure, internal energy and entropy change in strongly coupled and degenerate UEG in a wide range of density and temperature.

arXiv comment8 pages, 2 figures

References in corpus (26)

• A nonequilibrium equality for free energy differences
• An efficient, multiple range random walk algorithm to calculate the density of states
• Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
• Wigner Crystallization in mesoscopic 2D electron systems
• The Uniform Electron Gas at Warm Dense Matter Conditions
• Crossover from Fermi liquid to Wigner molecule behavior in quantum dots
• Local Spin-density Approximation Exchange-correlation Free-energy Functional
• On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble
• Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• The importance of finite-temperature exchange-correlation for warm dense matter calculations
• Ab initio thermodynamic results for the degenerate electron gas at finite temperature
• Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions
• Accurate exchange-correlation energies for the warm dense electron gas
• Density matrix quantum Monte Carlo
• First Principles Calculations of Shock Compressed Fluid Helium
• Variational Density Matrix Method for Warm Condensed Matter and Application to Dense Hydrogen
• Interaction Picture Density Matrix Quantum Monte Carlo
• Ab Initio Quantum Monte Carlo Simulations of the Uniform Electron Gas without Fixed Nodes
• Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature
• Influence of finite temperature Exchange-Correlation effects in Hydrogen
• Towards ab initio thermodynamics of the electron gas at strong degeneracy
• \textit{Ab Initio} results for the Static Structure Factor of the Warm Dense Electron Gas
• Entropy and density of states from isoenergetic nonequilibrium processes
• Peculiarities of momentum distribution functions of strongly correlated charged fermions
• Effective mass of quasiparticles from thermodynamics