2 papers
cond-mat.mtrl-sci2026
Conditional probability density functional theory for solids
Peiwei You, Ryan Pederson, Kieron Burke +1
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlati…
cond-mat.mtrl-sci2026
Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2
Rachel Steinitz-Eliyahu, Galit Cohen, Guy Vosco +3
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust inst…