Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high-pressure calibration based on the equation of state of cubic boron nitride. We compute the static contribution to the free energy with the QMC method and …