TurboGenius is an open-source Python package designed to fully control ab initio quantum
Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput …

Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating
the electronic properties of molecules and materials, yet it often remains a challenge to …

Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating
accurate expectation values of many-body wave functions. However, one of the major …

We present a study of the principal deuterium Hugoniot for pressures up to 150 GPa, using
machine learning potentials (MLPs) trained with quantum Monte Carlo (QMC) energies …

Ab initio quantum Monte Carlo (QMC) methods are a state-of-the-art computational
approach to obtaining highly accurate many-body wave functions. Although QMC methods …

The accurate computation of forces and other energy derivatives has been a long-standing
challenge for quantum Monte Carlo methods. A number of technical obstacles contribute to …

Experimental progress finally reached the metallic solid hydrogen phase, which was
predicted by Wigner and Huntington over 80 years ago. However, the different structures in …

We study the prospects of using quantum Monte Carlo techniques (QMC) to optimize the
electronic wavefunctions and atomic geometries of gold compounds. Complex gold …

First-principle modeling of dense hydrogen is crucial in materials and planetary sciences.
Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a …

Key to being able to accurately model the properties of realistic materials is being able to
predict their properties in the thermodynamic limit. Nevertheless, because most many-body …