Direct free energy calculation from ab initio path integral Monte Carlo simulations of warm dense matter
We carry out highly accurate\emph {ab initio} path integral Monte Carlo (PIMC) simulations
to directly estimate the free energy of various warm dense matter systems including the …
to directly estimate the free energy of various warm dense matter systems including the …
Ionization calculations using classical molecular dynamics
D Plummer, P Svensson, DO Gericke, P Hollebon… - Physical Review E, 2025 - APS
By performing an ensemble of molecular dynamics simulations, the model-dependent
ionization state is computed for strongly interacting systems self-consistently. This is …
ionization state is computed for strongly interacting systems self-consistently. This is …
Hydrogen liquid-liquid transition from first principles and machine learning
G Tenti, B Jäckl, K Nakano, M Rupp… - arxiv preprint arxiv …, 2025 - arxiv.org
The molecular-to-atomic liquid-liquid transition (LLT) in high-pressure hydrogen is a
fundamental topic touching domains from planetary science to materials modeling. Yet, the …
fundamental topic touching domains from planetary science to materials modeling. Yet, the …
Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations
We present extensive new\emph {ab initio} path integral Monte Carlo (PIMC) simulation
results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a …
results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a …
Non-Markovian quantum kinetic simulations of uniform dense plasmas: mitigating the aliasing problem
C Makait, M Bonitz - arxiv preprint arxiv:2501.11954, 2025 - arxiv.org
Dense quantum plasmas out of equilibrium are successfully modeled using quantum kinetic
equations, such as the quantum Boltzmann, Landau or Balescu-Lenard equation. However …
equations, such as the quantum Boltzmann, Landau or Balescu-Lenard equation. However …
High-pressure hydrogen phase diagram from quantum Monte Carlo and machine learning
G Tenti - 2025 - tesidottorato.depositolegale.it
High-pressure hydrogen is of paramount importance in several fields, including planetary
science, condensed matter physics, and energy production applications. Despite its …
science, condensed matter physics, and energy production applications. Despite its …