Assessment of a Middle-Range Hybrid Functional
نویسندگان
چکیده
منابع مشابه
Assessment of a Middle-Range Hybrid Functional.
While hybrid functionals are largely responsible for the utility of modern Kohn-Sham density functional theory, they are not without their weaknesses. In the solid state, the slow decay of their nonlocal Hartree-Fock-type exchange makes hybrids computationally demanding and can introduce unphysical effects. Both problems can be remedied by a screened hybrid which uses exact exchange only at sho...
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15 صفحه اولStochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory.
We develop a stochastic formulation of the optimally tuned range-separated hybrid density functional theory that enables significant reduction of the computational effort and scaling of the nonlocal exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2008
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct800149y