Dispersion-corrected PBEsol exchange-correlation functional
نویسندگان
چکیده
منابع مشابه
A new gradient - corrected exchange functional
A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke’s B88 functional, it is much simpler and its potential in ® nite systems is asymptotically unbounded. The mean absolute deviations of the B88 and G96 exchange energies from the corresponding Hartree-Fock values for the atoms H to Ar are 12 ± 5 and 8 ± 5 mE h , respectively. In combination with the LYP corre...
متن کاملA semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)
We applied an improved long-range correction scheme including a short-range Gaussian attenuation (LCgau) to the Becke97 (B97) exchange correlation functional. In the optimization of LCgau-B97 functional, the linear parameters are determined by least squares fitting. Optimizing μ parameter (0.2) that controls long-range portion of Hartree-Fock (HF) exchange to excitation energies of large molecu...
متن کاملThe impact of chronic hemodialysis on QT dispersion corrected QTdispersion and maximum QT-dispersion
Introduction: Sudden cardiac death is common in patients on hemodialysis and may occur in the immediate postdialysis period when ventricular premature complexes are common. QT dispersion reflecting hetovogelity in ventricle repolarization has been used for predicting patients with risk of malignant arrhythmia and sudden death. The purpose of the study was to assess the effect of hemodialysis on...
متن کاملAberration corrected emittance exchange
The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Full exploitation of emittance exchange (EEX) requires aberration-free performance of a complex imaging system including active radio-frequency (rf) elements which can add temporal distortions. We investigate the performance of an EEX line where the exchange occurs between two ...
متن کاملDensity-functional approximations for exchange and correlation
Density-functional theory (DFT) is based on two pivotal theorems due to Hohenberg and Kohn [1]. The first theorem states that the ground-state density ρ(r) of a system of electrons uniquely determines the Hamiltonian and hence all properties that can be derived from it. Using mathematical language we can say that the total electronic energy of the system is a functional of the electron density,
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: Physical Review B
سال: 2018
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.98.214108