211 citations · 324 across the 4 of their papers we have counts for
4 papers
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M. Sand, Chad. E. Hoyer, Kamal Sharkas +4
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several o…
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…
A multiconfigurational hybrid density-functional theory
Kamal Sharkas, Andreas Savin, Hans Jørgen Aa. Jensen +1
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approx…
Double-hybrid density-functional theory made rigorous
Kamal Sharkas, Julien Toulouse, Andreas Savin
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-c…