Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD PackageRazvan Caracas 1,2, Anais Kobsch 1, Natalia V. Solomatova 1, Zhi Li 1, Francois Soubiran 1,3, Jean-Alexis Hernandez 1,2
1Ecole Normale Supérieure de Lyon, Laboratory of Geology of Lyon UMR5276, CNRS, 2Centre for Earth Evolution and Dynamics (CEED), University of Oslo, 3CEA, DAM, DIF
Melts and fluids are ubiquitous vectors of mass transport in natural systems. We have developed an open-source package to analyze ab initio molecular-dynamics simulations of such systems. We compute structural (bonding, clusterization, chemical speciation), transport (diffusion, viscosity) and thermodynamic properties (vibrational spectrum).
