182 citations · 653 across the 17 of their papers we have counts for
6 papers · 1 filter
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…
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…
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…