Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
نویسندگان
چکیده
منابع مشابه
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.
Hartree-Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: Solid State, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree-Fock exchange at the Γ-point. Furthermore, it has been found ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2009
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.80.174114