From the 1 of 5 linked papers with an AI index.
5 papers
Ab initio path integral Monte Carlo study of the 2D uniform electron liquid at finite temperatures
Tobias Dornheim, Fotios Kalkavouras, Paul Hamann +3
The paper presents extensive ab initio path integral Monte Carlo simulations of the two‑dimensional uniform electron gas over a wide range of densities and temperatures, analyzing…
Kinetic energy from the cubic sum rule of the dynamic structure factor
Fotios Kalkavouras, Panagiotis Tolias, Sebastian Schwalbe +6
The third frequency moment sum rule of the dynamic structure factor is explored for the first time as an alternative estimator of the kinetic energy of quant…
Dielectric formalism of the 2D uniform electron gas at finite temperatures
Fotios Kalkavouras, Tobias Dornheim, Paul Hamann +1
We present a comprehensive analysis of the two-dimensional uniform electron gas (2D-UEG or more commonly 2DEG) at finite temperature, spanning a broad range of densities / coupling…
Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
Pontus Svensson, Fotios Kalkavouras, Uwe Hernandez Acosta +4
We present a methodology for accelerating the estimation of the free energy from path integral Monte Carlo simulations by considering an intermediate artificial reference system wh…
Dynamic properties of the warm dense uniform electron gas with the qSTLS dielectric scheme
Panagiotis Tolias, Fotios Kalkavouras, Tobias Dornheim +1
The recently derived Fourier--Matsubara expansion of imaginary--time correlation functions comprises an exact result of linear response theory for finite-temperature quantum many-b…