Efficient All-electron Hybrid Density Functionals for Atomistic
Simulations Beyond 10,000 Atoms
Efficient All-electron Hybrid Density Functionals for Atomistic
Simulations Beyond 10,000 Atoms
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used semilocal DFAs. However, the computational bottleneck of hybrid DFAs is the evaluation of the non-local exact exchange contribution, which is the limiting factor …