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A Simplified Route To Obtain The Hartree And Hartree-fock Equations
(SOC BRASILEIRA QUIMICASAO PAULO, 2015)
Theoretical studies of energy photoemission spectra (xps) of s an so2 adsorbed on ni clusters by hartree-fock method
(Revista Mexicana de Física, 2009)
A Simplified Route To Obtain The Hartree And Hartree-fock Equations [uma Forma Simplificada De Deduzir As Equações De Hartree E Hartree-fock]
(Sociedade Brasileira de Quimica, 2015)
The limits of the extended Huckel theory to calculate the total density of states of medium-sized molecules
(SOCIEDAD CHILENA DE QUIMICA, 2006-12)
Two medium-sized molecular systems X-60 (X=C,N) were analyzed using Extended Huckel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...
Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
(2006)
The Roothaan and Pople–Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of ...
Direct comparison of optimized effective potential and Hartree-Fock self-consistent calculations for jellium slabs
(American Physical Society, 2012-04-20)
We present a direct comparison of the exchange-only optimized effective potential (x-OEP) method, originating from density functional theory, with Hartree-Fock (HF) results for jellium slabs of finite width, based on fully ...
Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
(International Journal of Quantum Chemistry, 2000)
We present a study of the instability and convergence of Hartree–Fock
(HF) ab initio solutions for the diatomic systems H2, LiH,CH, C2, andN2. In our study, we
consider real molecular orbitals (MOs) and analyze the classes ...