211 citations · 497 across the 7 of their papers we have counts for
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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…
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-…
Double-hybrid density-functional theory with meta-generalized-gradient approximations
Sidi Ould Souvi, Kamal Sharkas, Julien Toulouse
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generaliz…
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…
Rationale for a new class of double-hybrid approximations in density-functional theory
Julien Toulouse, Kamal Sharkas, Eric Brémond +1
We provide a rationale for a new class of double-hybrid approximations introduced by Brémond and Adamo [J. Chem. Phys. 135, 024106 (2011)] which combine an exchange-correlation den…
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…