182 citations · 653 across the 17 of their papers we have counts for
18 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
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…
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…
Benchmarking the ab initio hydrogen equations of state for the interior structure of Jupiter
S. Mazevet, A. Licari, F. Soubiran
As Juno is presently measuring Jupiter's gravitational moments to unprecedented accuracy, models for the interior structure of the planet are putted to the test. While equations of…
First-Principles Equation of State Database for Warm Dense Matter Computation
Burkhard Militzer, Felipe Gonzalez-Cataldo, Shuai Zhang +2
We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional mo…
Constraining the Depth of the Winds on Uranus and Neptune via Ohmic Dissipation
Deniz Soyuer, François Soubiran, Ravit Helled
Determining the depth of atmospheric winds in the outer planets of the Solar System is a key topic in planetary science. We provide constraints on these depths in Uranus and Neptun…
Equation of State of Hot, Dense Magnesium Derived with First-PrinciplesComputer Simulations
Felipe González-Cataldo, François Soubiran, Burkhard Militzer
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium…
Magnesium Oxide at Extreme Temperatures and Pressures Studied with First-Principles Simulations
François Soubiran, Felipe González-Cataldo, Kevin P. Driver +2
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of ma…
Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense MgSiO
Felipe González-Cataldo, François Soubiran, Henry Peterson +1
In order to provide a comprehensive theoretical description of MgSiO at extreme conditions, we combine results from path integral Monte Carlo (PIMC) and density functional mole…
A new equation of state for dense hydrogen-helium mixtures
G. Chabrier, S. Mazevet, F. Soubiran
We present a new equation of state (EOS) for dense hydrogen/helium mixtures which covers a range of densities from to g.cm, pressures from to $10^…
Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
Shuai Zhang, Burkhard Militzer, Lorin X. Benedict +3
Carbon-hydrogen plasmas and hydrocarbon materials are of broad interest to laser shock experimentalists, high energy density physicists, and astrophysicists. Accurate equations of…
First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons
Shuai Zhang, Kevin P. Driver, François Soubiran +1
We use path integral Monte Carlo and density functional molecular dynamics to construct a coherent set of equation of state for a series of hydrocarbon materials with various C:H r…
Equation of state and shock compression of warm dense sodium - a first-principles study
Shuai Zhang, Kevin Driver, François Soubiran +1
As one of the simple alkali metals, sodium has been of fundamental interest for shock physics experiments, but knowledge of its equation of state (EOS) in hot, dense regimes is not…
The properties of heavy elements in giant planet envelopes
Francois Soubiran, Burkhard Militzer
The core accretion model for giant planet formation suggests a two layer picture for the initial structure of Jovian planets, with heavy elements in a dense core and a thick H-He e…
First-Principles Equation of State and Electronic Properties of Warm Dense Oxygen
K. P. Driver, F. Soubiran, Shuai Zhang +1
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our s…
Hydrogen-Water Mixtures in Giant Planet Interiors Studied with Ab Initio Simulations
Francois Soubiran, Burkhard Militzer
We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydr…
Miscibility calculations for water and hydrogen in giant planets
François Soubiran, Burkhard Militzer
We present results from ab initio simulations of liquid water-hydrogen mixtures in the range from 2 to 70 GPa and from 1000 to 6000 K, covering conditions in the interiors of ice g…
Degassing cascades in a shear-thinning viscoelastic fluid
Valérie Vidal, François Soubiran, Thibaut Divoux +1
We report the experimental study of the degassing dynamics through a thin layer of shear-thinning viscoelastic fluid (CTAB/NaSal solution), when a constant air flow is imposed at i…