分會(huì)

第二十三分會(huì)：電子結(jié)構(gòu)理論及其應(yīng)用

摘要

The CAM-B3LYP density functional is widely applied in the study of molecular charge-transfer and Rydberg spectroscopy, embodying asymptotic correction to the long-range potential. Such a correction is known also to be applicable to spectroscopic applications in solid-state physics, where uncorrected methods such as HSE06 dominate applications. We implement CAM-B3LYP into VASP and verify its performance by comparison of 1291 calculated bond lengths and 1738 calculated energies for molecular systems to results from atomic-basis set codes. Applied to 8 sample materials, initial results indicate that calculated lattice parameters are improved by a factor of three-fourths compared to HSE06 predictions, that bandgaps and spectroscopic transition energies are improved by a factor of four-fifths, and that calculated exciton binding energies are improved by a factor of four-fifths. CAM-B3LYP results appear to be of similar or improved quality compared to GW and GW-BSE predictions and are far more computationally efficient to obtain.

關(guān)鍵詞

CAM-B3LYP;Longrange Correction

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