739 citations · 9.6k across the 130 of their papers we have counts for
132 papers
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
Joseph R. Nelson, Richard J. Needs, Chris J. Pickard
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-releva…
High-throughput discovery of high-temperature conventional superconductors
Alice M. Shipley, Michael J. Hutcheon, Richard J. Needs +1
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ()…
Predicting novel superconducting hydrides using machine learning approaches
Michael J. Hutcheon, Alice M. Shipley, Richard J. Needs
Searching for superconducting hydrides has so far largely focused on finding materials exhibiting the highest possible critical temperatures (). This has led to a bias towards…
Stability and superconductivity of lanthanum and yttrium decahydrides
Alice M. Shipley, Michael J. Hutcheon, Mark S. Johnson +2
Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding mat…
First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions
Joseph C. A. Prentice, Ryo Maezono, R. J. Needs
Calcium silicate perovskite (CaSiO) is one of the major mineral components of the lower mantle, but has been the subject of relatively little work compared to the more abundant…