2 citations · 2 across the 6 of their papers we have counts for
3 papers · 1 filter
Combining matrix product states and mean-field theory to capture magnetic order in quasi-1D cuprates
Quentin Staelens, Daan Verraes, Daan Vrancken +3
We study quasi-one-dimensional strongly correlated materials using a multi-step approach based on density functional theory, downfolding techniques, and tensor-network simulations.…
A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids
Karel L. K. De Witte, Tom Braeckevelt, Massimo Bocus +2
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmo…
The effect of the A-site cation on the phase transition temperature of metal halide perovskites
Tom Braeckevelt, Sander Vandenhaute, Sven M. J. Rogge +2
A key challenge for the practical application of metal halide perovskites (MHPs) is the instability of the desired perovskite phase relative to the optically non-active phase.…