Koopmans’ condition in self-interaction-corrected density-functional theory
نویسندگان
چکیده
منابع مشابه
Koopmans' condition for density-functional theory
Citation Dabo, Ismaila. et al. "Koopmans' condition for density-functional theory. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. In approximate Kohn-Sham density...
متن کاملSelf-interaction corrected local-density-functional theory
The ever growing applicative importance of correlated materials, such as e.g. magnetic and superconducting oxides, urgently calls for a realistic and affordable description based on first-principles approaches. In this colloquium we review the formulation of pseudo-self-interaction-corrected local-densityfunctional theory (pSIC), and discuss its relation with comparable methods (LDA+U and hybri...
متن کاملSelf-interaction corrected density functional calculations of molecular Rydberg states.
A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method ...
متن کاملValidation of Koopmans' theorem for density functional theory binding energies.
Both initial state effects, to a good approximation the electrostatic potential at the nucleus, and final state effects, due to the response of the electrons to the presence of the core-hole, contribute to core-level binding energies, BE's. For Hartree-Fock, HF, wavefunctions, Koopmans' theorem, KT, which states that the initial state BE = -ε ιs rigorous. However, the KT relationship is commonl...
متن کاملModified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations
A modified regional self-interaction correction (mRSIC) method is proposed for obtaining accurate core-excitation energies in time-dependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592). It takes into account the energy contributions from 2s and higher atomic orbitals that the RSIC method negl...
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 A
سال: 2013
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.88.052501