2011/08/08 by Saad A. Khairallah, Khairallah, Saad A., John Shumway +3
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Luminescence Properties of Advanced Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1108.1711
openalex publication_date 2011/08/08 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We calculate the hydrogen Hugoniot using ab initio path integral Monte Carlo. We introduce an efficient finite-temperature fixed-node approximation for handling fermions, which includes an optimized mixture of free particle states and atomic orbitals. The calculated Hugoniot confirms previous fixed-node path integral calculations at temperatures around T=30,000 K and above, while approaching smoothly the low temperature gas gun results. The ability to optimize the free energy within the path integral opens many new possibilities for developing nodal density matrices for path integral simulations of other chemical systems.