Hartree potential dependent exchange functional
نویسندگان
چکیده
منابع مشابه
Nanoscale superconductors: quantum confinement and spatially dependent Hartree-Fock potential
It is well-known that in bulk, the solution of the Bogoliubov-de Gennes equations is the same whether or not the Hartree-Fock term is included. In this case the Hartree-Fock potential is position independent and, so, gives the same contribution to both the single-electron energies and the Fermi level (the chemical potential). Thus, the single-electron energy measured from the Fermi level (it co...
متن کاملHartree-Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
The performance of time dependent density functional theory methods for the computation of electronic absorption spectra of molecular solutions is investigated using aqueous acetone as model system. Solute and solvent are treated at the same level of theory. Whereas transition energy and intensity for the intra-molecular (1)A(2)n-->pi{*} transition are described to good accuracy by a convention...
متن کاملRange separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.
We report a plane wave-projector augmented wave implementation of the recently proposed exchange-only range separated hybrid (RSHX) density functional [Gerber and Angyan, Chem. Phys. Lett. 415, 100 (2005)] and characterize its performance in the local density approximation (RSHXLDA) for a set of archetypical solid state systems, as well as for some transition metal oxides. Lattice parameters, b...
متن کاملSystem-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I.
Density scaling considerations are used to derive an exchange-correlation explicit density functional that is appropriate for the electron deficient side of the integer and which recovers the exact r → ∞ asymptotic behaviour of the exchange-correlation potential. The functional has an unconventional mathematical form with parameters that are system-dependent; the parameters for an N-electron sy...
متن کاملMagnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange
The magnetic coupling constants of KCuF3, Sr2CuO2Cl2, La2CuO4, La2NiO4, K2NiF4, KNiF3, NiF2, KMnF3, and MnF2 are calculated with a hybrid density functional, in which 35% of the nonlocal Hartree-Fock exchange is mixed in the general gradient approximation to the density functional theory. The theoretical magnetic coupling constants for these materials with different structures, spins, and magne...
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: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4961300