Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
نویسندگان
چکیده
Abstract In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set semiconducting and insulating materials carry out comparisons with performance their global counterparts. We observe that all correctly describe long-range dielectric screening significantly improve upon standard such as PBE0 HSE06. The choice short-range Fock exchange fraction length can further reduce predicted error. then propose universal expression for selection inverse parameter function fractions, which results mean absolute error small 0.15 eV prediction.
منابع مشابه
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals.
Excitation gaps are of considerable significance in electronic structure theory. Two different gaps are of particular interest. The fundamental gap is defined by charged excitations, as the difference between the first ionization potential and the first electron affinity. The optical gap is defined by a neutral excitation, as the difference between the energies of the lowest dipole-allowed exci...
متن کاملImproved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals.
Range-separated hybrid functionals along with global hybrids and pure density functionals have been employed to calculate geometries, ionization energies (IP)s, electron affinities (EA)s, and excitation energies of neutral and oxidized polyenes, thiophene, and furan oligomers. Long-range correction with 100% HF exchange solves the problem of density functional theory with incorrect chain length...
متن کاملMagnetic Exchange Couplings with Range-Separated Hybrid Density Functionals.
We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yan...
متن کاملEvaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities.
We present an assessment of different density functionals, with emphasis on range-separated hybrids, for the prediction of fundamental and harmonic vibrational frequencies, infrared intensities, and Raman activities. Additionally, we discuss the basis set convergence of vibrational properties of H2O with long-range corrected hybrids. Our results show that B3LYP is the best functional for predic...
متن کاملAssessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals.
A range of tuning methods, for enforcing approximate energy linearity through a system-by-system optimization of a range-separated hybrid functional, are assessed. For a series of atoms, the accuracy of the frontier orbital energies, ionization potentials, electron affinities, and orbital energy gaps is quantified, and particular attention is paid to the extent to which approximate energy linea...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: npj computational materials
سال: 2023
ISSN: ['2057-3960']
DOI: https://doi.org/10.1038/s41524-023-01064-x