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cond-mat.mtrl-sci2026
Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids
Ayoub Aouina, Nicolas Tancogne-Dejean, Silvana Botti
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo…
cond-mat.mtrl-sci2026
Designing explicit functionals for the charge density in terms of a potential
Muhammed H. Güneş, Ayoub Aouina, Vitaly Gorelov +2
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron…