title: Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4.
abstract: We present Mayer-sampling Monte Carlo calculations of the quantum Boltzmann contribution to the virial coefficients B(n), as defined by path integrals, for n = 2 to 4 and for temperatures from 2.6 K to 1000 K, using state-of-the-art ab initio potentials for interactions within pairs and triplets of helium-4 atoms. Effects of exchange are not included. The vapor-liquid critical temperature of the resulting fourth-order virial equation of state is 5.033(16) K, a value only 3% less than the critical temperature of helium-4: 5.19 K. We describe an approach for parsing the Boltzmann contribution into components that reduce the number of Mayer-sampling Monte Carlo steps required for components with large per-step time requirements. We estimate that in this manner the calculation of the Boltzmann contribution to B(3) at 2.6 K is completed at least 100 times faster than the previously reported approach.
authors.affiliation: Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA.
authors.forename: Katherine R S
authors.initials: KR
authors.lastname: Shaul
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Schultz
authors.forename: David A
authors.initials: DA
authors.lastname: Kofke