Revisiting the properties of superfluid and normal liquid ${}^4$He using ab initio potentials

Abstract

We investigate the properties of liquid ${}^4$He in both the normal and superfluid phases using path integral Monte Carlo simulations and recently developed ab initio potentials that incorporate pair, three-body, and four-body interactions. By focusing on the energy per particle as a representative observable, we use a perturbative approach to quantify the individual contributions of the many-body potentials and systematically propagate their associated uncertainties. Our findings indicate that the three-body and four-body potentials contribute to the total energy by approximately 4% and 0.4%, respectively. However, the primary limitation in achieving highly accurate first-principles calculations arises from the uncertainty in the four-body potential, which currently dominates the propagated uncertainty. In addition to the energy per particle, we analyze other key observables, including the superfluid fraction, condensed fraction, and pair distribution function, all of which demonstrate excellent agreement with experimental measurements.

24 pages, 7 figures

References in corpus (16)

• Efficient stochastic thermostatting of path integral molecular dynamics
• Worm Algorithm and Diagrammatic Monte Carlo: A New Approach to Continuous-Space Path Integral Monte Carlo Simulations
• Worm Algorithm for Continuous-space Path Integral Monte Carlo Simulations
• Worm algorithms for classical statistical models
• Monte Carlo Analysis of a New Interatomic Potential for He
• Second virial coefficients for helium-4 and helium-3 from accurate relativistic interaction potential
• Permutation sampling in Path Integral Monte Carlo
• On the thermodynamic properties of fictitious identical particles and the application to fermion sign problem
• Optimal Energy Estimation in Path-Integral Monte Carlo Simulations
• Ab initio Calculation of Fluid Properties for Precision Metrology
• Path-integral Monte Carlo worm algorithm for Bose systems with periodic boundary conditions
• Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations
• Normal liquid ${}^3$He studied by Path Integral Monte Carlo with a parametrized partition function
• Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
• Anatomy of Path Integral Monte Carlo: algebraic derivation of the harmonic oscillator's universal discrete imaginary-time propagator and its sequential optimization
• The solid phase of He-4: A Monte Carlo simulation study

Cited by in corpus (2)

• A Pseudo-Fermion Propagator Approach to the Fermion Sign Problem
• Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces