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cond-mat.mtrl-sci2021
Analyzing melts and fluids from ab initio molecular dynamics simulations with the UMD package
Razvan Caracas, Anais Kobsch, Natalia V. Solomatova +3
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications o…
physics.plasm-ph2021
Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models
G. Massacrier, M. Böhme, J. Vorberger +2
Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experim…