Energy functionals serve as the basis for different models and methods in quantum and
classical many-particle physics. Arguably, one of the most successful and widely used …

We discuss strategies for thermalization of the ground-state meta-generalized gradient
approximation (meta-GGA) exchange-correlation (XC) functionals. A simple but accurate …

Accurate knowledge of the properties of hydrogen at high compression is crucial for
astrophysics (eg planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) …

We have developed a technique combining the accuracy of quantum Monte Carlo in
describing the electron correlation with the efficiency of a machine learning potential (MLP) …

Until recently, the consensus theoretical and computational interpretation of the liquid–liquid
phase transition (LLPT) of high-pressure hydrogen—which has proved challenging to …

The recent major modification, r2SCAN, of the SCAN (strongly constrained and
appropriately normed) meta-GGA exchange-correlation functional is shown to give …

To date, none of the ab initio molecular dynamics simulations of polystyrene, often used as
an ablator material in inertial confinement fusion targets, with the standard ground-state …

Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-
component system, has been observed or predicted in a variety of substances. A remarkable …

We present a first-principles equation-of-state (EOS) table of deuterium aimed at improving
the previously established first-principles equation-of-state table (FPEOS)[SX Hu, Phys. Rev …

Using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal
transition observed in liquid hydrogen at high pressure. Below the critical temperature of the …