This topical review describes the methodology of continuum variational and diffusion
quantum Monte Carlo calculations. These stochastic methods are based on many-body …

Abstract Quantum Monte Carlo methods represent a powerful and broadly applicable
computational tool for finding very accurate solutions of the stationary Schrödinger equation …

Magnesium oxide (MgO) is representative of the rocky materials comprising the mantles of
terrestrial planets, such that its properties at high temperatures and pressures reflect the …

In order to determine an accurate and reliable high‐pressure and high‐temperature
equation of state (EOS) of MgO, unified analyses were carried out for various pressure‐scale …

With density functional molecular dynamics simulations, we computed the phase diagram of
MgO from 50 to 2000 GPa up to 20 000 K. Via thermodynamic integration (TDI), we derive …

The moon-forming impact and the subsequent evolution of the proto-Earth is strongly
dependent on the properties of materials at the extreme conditions generated by this violent …

We apply diffusion quantum Monte Carlo to a broad set of solids, benchmarking the method
by comparing bulk structural properties (equilibrium volume and bulk modulus) to …

Recent laser-initiated strong shockwave measurements at Livermore provide the opportunity
for verification of the MgO phase diagram at extreme pressures and temperatures. This calls …

We investigate the equation of state and elastic properties of hcp iron at high pressures and
high temperatures using the first-principles linear-response linear-muffin-tin-orbital method …

Based on first-principles density functional theory, the adhesion, stability and bonding
properties of the interfaces between (0001) plane of Mg and (1 1 1) plane of oxide (MgO and …