2017/09/01 by Subrata Jana, Jana, Subrata, Bikash Patra +5
Engineering · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #GaN-based semiconductor devices and materials #Materials Science (cond-mat.mtrl-sci) #Thermal Expansion and Ionic Conductivity #Thermodynamic and Structural Properties of Metals and Alloys
paper · pdf · doi:10.48550/arxiv.1709.00458
openalex publication_date 2017/09/01 · openalex created_date 2022/09/30 · openalex updated_date 2026/07/28
A long range corrected range separated hybrid functional is developed based\non the density matrix expansion (DME) based semilocal exchange hole with\nLee-Yang-Parr (LYP) correlation. An extensive study involving the proposed\nrange separated hybrid for thermodynamic as well as properties related to the\nfractional occupation number is compared with different BECKE88 family\nsemilocal, hybrid and range separated hybrids. It has been observed that using\nKohn-Sham kinetic energy dependent exchange hole several properties related to\nthe fractional occupation number can be improved without hindering the\nthermochemical accuracy. The newly constructed range separated hybrid\naccurately describe the hydrogen and non-hydrogen reaction barrier heights. The\npresent range separated functional has been constructed using full semilocal\nmeta-GGA type exchange hole having exact properties related to exchange hole\ntherefore, it has a strong physical basis.\n