128 citations · 277 across the 7 of their papers we have counts for
3 papers · 1 filter
Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites
Kiel T. Williams, Lucas K. Wagner, Claudio Cazorla +1
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to underst…
Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties
Dario Rocca, Anant Dixit, Michael Badawi +3
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated w…
Polymorphism of Bulk Boron Nitride
Claudio Cazorla, Tim Gould
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity propert…