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Physical Review Letters

Static response from quantum Monte Carlo calculations

Saverio Moroni, David M. Ceperley, Gaetano Senatore

Published Sep 28, 1992• 158 citations
Publisher

Abstract

We have evaluated the density-density static response of a many-body system by calculating with the quantum Monte Carlo method the energy and density change caused by an external potential. Our results for the linear response function of liquid $^{4}\mathrm{He}$ at zero pressure and temperature are in excellent agreement with the available experimental data. The results for the response function of 2D electrons also at zero temperature, obtained within the fixed-node approximation, constitute the most accurate information available to date for this system.

DOI
10.1103/physrevlett.69.1837

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We have evaluated the density-density static response of a many-body system by calculating with the quantum Monte Carlo method the energy and density change caused by an external potential. Our results for the linear response function of liquid 4He^{4}\mathrm{He}4He at zero pressure and temperature are in excellent agreement with the available experimental data. The results for the response function of 2D electrons also at zero temperature, obtained within the fixed-node approximation, constitute the most accurate information available to date for this system.
We have evaluated the density-density response of the two-dimensional electron gas at zero temperature by solving the Dyson equation for the particle-hole Green's function, including exchange Coulomb matrix elements and short-range contributions in the ladder approximation. We study the effect of these correlations on the total energy, compressibility per particle, local field factor G ( q ), static structure factor and pair-correlation function. Results are compared with the normal random-phase approximation, local field theories and quantum Monte Carlo calculations.
Path integral Monte Carlo approach to the structural properties and collective excitations of liquid 3He^3{\text {He}}3He without fixed nodes
Due to its nature as a strongly correlated quantum liquid, ultracold helium is characterized by the nontrivial interplay of different physical effects. Bosonic [Formula: see text] exhibits superfluidity and Bose-Einstein condensation. Its physical properties have been accurately determined on the basis of ab initio path integral Monte Carlo (PIMC) simulations. In contrast, the corresponding theoretical description of fermionic [Formula: see text] is severely hampered by the notorious fermion sign problem, and previous PIMC results have been derived by introducing the uncontrolled fixed-node approximation. In this work, we present extensive new PIMC simulations of normal liquid [Formula: see text] without any nodal constraints. This allows us to to unambiguously quantify the impact of Fermi statistics and to study the effects of temperature on different physical properties like the static structure factor [Formula: see text], the momentum distribution [Formula: see text], and the static density response function [Formula: see text]. In addition, the dynamic structure factor [Formula: see text] is rigorously reconstructed from imaginary-time PIMC data. From simulations of [Formula: see text], we derived the familiar phonon-maxon-roton dispersion function that is well-known for [Formula: see text] and has been reported previously for two-dimensional [Formula: see text] films (Nature 483:576-579 (2012)). The comparison of our new results for both [Formula: see text] and [Formula: see text] with neutron scattering measurements reveals an excellent agreement between theory and experiment.
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair-correlation function, static structure factor, and momentum density of the ground state of the two-dimensional (2D) homogeneous electron gas. We have used highly accurate Slater-Jastrow-backflow trial wave functions and twist averaging to reduce finite-size effects where applicable. We compare our results with others in the literature and construct a local-density-approximation exchange-correlation functional for 2D systems.
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We construct a quantum Monte Carlo algorithm for interacting fermions using the two-body density as the fundamental quantity. The central idea is mapping the interacting fermionic system onto an auxiliary system of interacting bosons. The correction term is approximated using correlated wave functions for the interacting system, resulting in an effective potential that represents the nodal surface. We calculate the properties of 3He and find good agreement with experiment and with other theoretical work. In particular, our results for the total energy agree well with other calculations where the same approximations were implemented but the standard quantum Monte Carlo algorithm was used.