University of Vienna, Faculty of Physics, and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria.
J Chem Phys. 2011 Jan 14;134(2):024116. doi: 10.1063/1.3524336.
We introduce the hybrid functional HSEsol. It is based on PBEsol, a revised Perdew-Burke-Ernzerhof functional, designed to yield accurate equilibrium properties for solids and their surfaces. We present lattice constants, bulk moduli, atomization energies, heats of formation, and band gaps for extended systems, as well as atomization energies for the molecular G2-1 test set. Compared to HSE, significant improvements are found for lattice constants and atomization energies of solids, but atomization energies of molecules are slightly worse than for HSE. Additionally, we present zero-point anharmonic expansion corrections to the lattice constants and bulk moduli, evaluated from ab initio phonon calculations.
我们介绍了混合泛函 HSEsol。它基于 PBEsol，这是一个经过修正的 Perdew-Burke-Ernzerhof 泛函，旨在为固体及其表面的平衡性质提供准确的结果。我们给出了扩展体系的晶格常数、体弹性模量、原子化能、生成热和能带隙，以及分子 G2-1 测试集的原子化能。与 HSE 相比，固体的晶格常数和原子化能有显著提高，但分子的原子化能略低于 HSE。此外，我们还给出了晶格常数和体弹性模量的零点非谐扩展修正，这些修正值是通过从头算声子计算得到的。
