Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional

3 Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional 

We discuss here the main features of the HSE hybrid functional and its application in soUd-state LCAO calculations.The HSE functional for solids is much faster than regular hybrids and can be used in metals also. 

7 Kohn-Sham LCAO Method for Periodic Systems 

if we neglect them and work under the assumption that this approximation may be compensated by other terms in the functional, one obtains a screened Coulomb potential hybrid density-functional of the form  

The short-range component of the HF exchange can be obtained by using the SR Coulomb potential when calculating the electron-repulsion integrals for the HF exchange energy  

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Heyd, J., 8c Scuseria, G. E. (2004). Efficient hybrid density functional calctdations in solids Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. The Journal of Chemical Physics, 121,1187-1192. 

J. Heyd, G. E. Scuseria, and M. Ernzerhof,/. Chem. Phys., 118, 8207-8215 (2003). Hybrid Functionals Based on a Screened Coulomb Potential. 

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