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Monte Carlo molecular modeling
About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.
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139 citations
TL;DR: In this article, the γ-expansion as introduced by Barboy and Gelbart is applied to a system of hard ellipsoids-of-revolution, and the expansion is truncated after the third order term yielding an approximate theory requiring the second and third-virial coefficients as inputs.
Abstract: The γ-expansion as introduced by Barboy and Gelbart is applied to a system of hard ellipsoids-of-revolution. The expansion is truncated after the third order term yielding an approximate theory requiring the second- and third-virial coefficients as inputs. As the third virial coefficient is not known analytically, numerical results are obtained for this quantity. The equation of state is obtained from a free-energy variational calculation. The results are compared with Monte Carlo data taken from the preceding paper in this series. The application of scaled particle theory to the same system is discussed, and shown to have serious shortcomings.
139 citations
TL;DR: This work investigates the accuracy of trial wave functions for quantum Monte Carlo based on Pfaffian functional form with singlet and triplet pairing and finds that Pfaffians lead to substantial improvements in fermions when compared to Hartree-Fock wave functions.
Abstract: We investigate the accuracy of trial wave functions for quantum Monte Carlo based on Pfaffian functional form with singlet and triplet pairing Using a set of first row atoms and molecules we find that these wave functions provide very consistent and systematic behavior in recovering the correlation energies on the level of 95% In order to get beyond this limit we explore the possibilities of multi-Pfaffian pairing wave functions We show that a small number of Pfaffians recovers another large fraction of the missing correlation energy comparable to the larger-scale configuration interaction wave functions We also find that Pfaffians lead to substantial improvements in fermion nodes when compared to Hartree-Fock wave functions
139 citations
TL;DR: In this paper, the Gibbs free energies of formation of ion-water clusters for comparison with experiment were calculated for the gas phase reaction, ion(H 2O)N−1+H2O(vapor), for the Li+, Na+, K+, Cl−, and F− ions and for N = 1−6.
Abstract: The procedures developed in this paper have been employed to calculate theoretical free energies of formation of ion–water clusters for comparison with experiment. Gibbs free energies were calculated for the gas phase reaction, ion(H2O)N−1+H2O(vapor)=ion(H2O)N, for the Li+, Na+, K+, Cl−, and F− ions and for N=1–6. The standard state for all calculations was taken as 298 °K and 1 atm. The Monte Carlo method was used to evaluate the appropriate classical expressions of statistical mechanics by employing the intermolecular potential functions recently developed from ab initio Hartree–Fock calculations. Enthalpies, entropies, and structural information were also calculated. Agreement with experiment is sufficiently good to demonstrate the feasibility of this approach.
139 citations