Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories.
نویسندگان
چکیده
This paper explores the possibility of combining projected Hartree-Fock and density functional theories for treating static and dynamic correlations in molecular systems with mean-field computational cost. The combination of spin-projected unrestricted Hartree-Fock (SUHF) with the TPSS correlation functional (SUHF+TPSS) yields excellent results for non-metallic molecular dissociations and singlet-triplet splittings. However, SUHF+TPSS fails to provide the qualitatively correct dissociation curve for the notoriously difficult case of the chromium dimer. By tuning the TPSS correlation parameters and adding complex conjugation symmetry breaking and restoration to SUHF, the right curve shape for Cr2 can be obtained; unfortunately, such a combination is found to lead to overcorrelation in the general case.
منابع مشابه
Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation
Articles you may be interested in Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories J. Bounds on the overlap of the Hartree-Fock, optimized effective potential, and density functional approximations wit...
متن کاملSome reasons not to use spin projected density functional theory
Spin unrestricted calculations using density functional theory can yield wave functions with spin contamination. In conventional post Hartree–Fock calculations ~such as Mo”ller–Plesset perturbation theory!, spin projection can ameliorate some of the problems caused by spin contamination. However, spin projection can seriously degrade the quality of potential energy surfaces calculated by densit...
متن کاملBrueckner-Hartree-Fock study of circular quantum dots
We calculate ground state energies in the Brueckner-Hartree-Fock theory for N electrons with N 20 confined to a circular quantum dot and in presence of a static magnetic field. Comparison with the predictions of Hartree-Fock, local-spin-density and exact configuration-interaction theories is made. We find that the correlations taken into account in Brueckner-Hartree-Fock calculations give an im...
متن کاملNMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...
متن کاملInfluence of Dielectric Constant on Codon-Anticodon pairing in mRNA and tRNA triplets by Theoretical Studies: Hartree-Fock and Density Functional Theory Calculations.
In this paper we have focused on the dielectric constant effect between various solvents with theoretical modelin the biochemical process. Thereby, AAA, UUU, AAG and UUC triplex sequences have been optimized inwater, methanol, ethanol and DMSO with proposed SCRF Model of theory. The solvation of biomolecules isimportant in molecular biology since numerous processes involve to interacting a prot...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 138 13 شماره
صفحات -
تاریخ انتشار 2013