New method for calculating Hartree-Fock energy-band structures in solids using a linear combination of atomic orbitals basis: Application to diamond

1977 ◽  
Vol 15 (4) ◽  
pp. 2324-2336 ◽  
Author(s):  
A. Mauger ◽  
M. Lannoo
Keyword(s):  
Linear Combination ◽  
Energy Band ◽  
New Method ◽  
Band Structures ◽  
Atomic Orbitals ◽  
Hartree Fock

scholarly journals A pencil-and-paper method for elucidating halide double perovskite band structures

2019 ◽  
Vol 10 (48) ◽  
pp. 11041-11053 ◽  
Author(s):  
Adam H. Slavney ◽  
Bridget A. Connor ◽  
Linn Leppert ◽  
Hemamala I. Karunadasa
Keyword(s):  
Linear Combination ◽  
Electronic Structures ◽  
Double Perovskite ◽  
Band Structures ◽  
Atomic Orbitals ◽  
Pencil And Paper ◽  
Paper Method

Explaining most known double perovskite electronic structures and predicting new ones using Linear Combination of Atomic Orbitals analysis.

scholarly journals Método LCAO

2018 ◽  
pp. 1-8
Author(s):  
Rogério Custodio ◽  
Nelson Henrique Morgon
Keyword(s):  
Linear Combination ◽  
Atomic Orbitals ◽  
Hartree Fock

Orbitais atômicos e moleculares podem ser obtidos como uma combinação linear de funções de base. Este modelo ficou conhecido como método da combinação linear de orbitais atômicos (do inglês: Linear Combination of Atomic Orbitals), sendo uma das técnicas mais utilizadas para o cálculo de propriedades eletrônicas de átomos, moléculas, etc., por métodos quânticos. Neste texto serão abordados alguns dos aspectos fundamentais para o cálculo de propriedades eletrônicas através do método denominado Hartree-Fock-Roothaan, que corresponde à aplicação da combinação linear de orbitais atômicos usando o modelo Hartree-Fock.

On Rüdenberg’s Integral Approximations and Their Unrestricted and Combined Use in Crystal Orbital Theories of Hartree-Fock Type

2003 ◽  
Vol 58 (12) ◽  
pp. 785-800 ◽  
Author(s):  
Wolfhard Koch ◽  
Bastian Frey ◽  
Juan Francisco Sánchez Ruiza ◽  
Thomas Scior
Keyword(s):  
Linear Combination ◽  
Three Dimensions ◽  
Approximation Schemes ◽  
Periodic Systems ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Zero Differential ◽  
Extended Hückel ◽  
Crystal Orbital ◽  
Combined Use

The analysis based on Rüdenberg’s well-known letter of 1951, which has been outlined for molecules in a preceding contribution, now will be transfered to translational periodic systems in one, two, or three dimensions. Again, when applied unrestrictedly to “Linear Combination of Atomic Orbitals” representations (LCAO) of both “Unrestricted” and “Restricted Hartree-Fock” pictures (UHF and RHF), Rüdenberg’s integral approximations of Mulliken type lead to a thorough interpretation of “Extended Hückel” crystal orbital theories (EHT). Moreover, Rüdenberg’s ideas provide us with “Unrestricted and Combined” extensions (U&C) of the widely-used approximation schemes “Zero Differential Overlap” (ZDO) and “Neglect of Diatomic Differential Overlap” (NDDO). An improved variant of EHT is also presented. Corresponding “Restricted and Combined” concepts (R&C), which overcome some shortcomings inherent in Rüdenberg’s original recipes, will be sketched.

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