83 citations · 159 across the 6 of their papers we have counts for
3 papers · 1 filter
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…
Range-separated double-hybrid density-functional theory applied to periodic systems
Giuseppe Sansone, Bartolomeo Civalleri, Denis Usvyat +3
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{ø}ller-Plesset (MP2) perturbation theory fo…
Double-hybrid density-functional theory applied to molecular crystals
Kamal Sharkas, Julien Toulouse, Lorenzo Maschio +1
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-…