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DOE OSTI · 1592481

M06-SX screened-exchange density functional for chemistry and solid-state physics

Wang, Ying·Verma, Pragya·Zhang, Lujia·Li, Yaqi·Liu, Zhonghua·Truhlar, Donald G.·He, Xiao
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Abstract

Significance Density functionals with Hartree–Fock exchange have been widely used for a wide range of chemical applications, but the nonlocal character of exchange makes long-range exchange computationally expensive for solid-state calculations with periodic boundary conditions, and full exchange is nonphysical for condensed-phase systems. Here, we present a screened-exchange (SX) density functional, M06-SX, that is especially designed to have good accuracy for both solid-state physics and chemical applications with less computational cost than full Hartree–Fock exchange. The M06-SX functional gives accuracy comparable to functionals with full Hartree–Fock exchange for predicting chemical properties of molecules, while also being practical with good accuracy for plane wave calculations on band gaps and lattice constants of solids.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYKohn-Sham density functional theoryband gapcondensed-matter theorylattice constantsmolecular energetics

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Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., He, Xiao. 2020-01-17. M06-SX screened-exchange density functional for chemistry and solid-state physics. https://doi.org/10.1073/pnas.1913699117

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