102 citations · 466 across the 48 of their papers we have counts for
9 papers · 1 filter
Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides
S. Azadi, S. M. Vinko, C. Crepisson +3
Electronic entropy is usually treated as a secondary correction to structural stability, but under strong electronic excitation it can become a primary thermodynamic driving force.…
Informing spectral models for dense plasmas with K-edge absorption measurements of warm dense copper
T. Cordova, E. V. Marley, D. A. Chin +14
Warm dense matter remains a challenging regime to characterize experimentally and to model with predictive accuracy. Recent experimental platforms have been developed to generate,…
Overfitting by design: neural network density functionals for water
Karim K. Alaa El-Din, Antonius v. Strachwitz, Ana Coutinho Dutra +1
In density functional theory, simpler exchange-correlation (XC) approximations such as the local density approximation (LDA) are favored for computational speed but rely on limited…
Expander attention as exchange-correlation
Karim K. Alaa El-Din, Antonius v. Strachwitz, Sam M. Vinko
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle…
From Entropy to Compression: Competing Thermodynamic Drivers of Structural Transitions in Transition Metals
S. Azadi, S. M. Vinko, A. Principi +2
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stabi…
Volume Collapse Without a Structural Transition in Shock-Compressed FeO
C. Crépisson, T. Stevens, M. Fitzgerald +121
We report x-ray diffraction and emission spectroscopy of FeO under laser-driven shock compression between 31-199 GPa. FeO retains the B1 (rocksalt) structure along the Hugoniot to…
Resolution-Independent Machine Learning Heat Flux Closure for ICF Plasmas
M. Luo, A. R. Bell, F. Miniati +2
Accurate modeling of heat flux in inertial confinement fusion plasmas requires closures that remain predictive far from local equilibrium and across disparate spatial and temporal…
Statistical theory of electronic degrees of freedom in wave packet molecular dynamics
Daniel Plummer, Pontus Svensson, Wiktor Jasniak +3
We derive statistical distributions for the degrees of freedom in wave packet molecular dynamics models. Specifically, a theory is developed for the width distributions of Gaussian…
Electronic-Entropy-Driven Solid-Solid Phase Transitions in Elemental Metals
S. Azadi, S. M. Vinko, A. Principi +2
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structu…