3 papers
physics.comp-ph2026
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…
cond-mat.mtrl-sci2026
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.…
cond-mat.str-el2025
Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks
Daan Vrancken, Simon Ganne, Daan Verraes +5
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we empl…