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Exchange Interactions
Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density
Jianmin Tao 1 , Lin-Hui Ye 2 and Yuhua Duan 3 Published 20 November 2017 • © 2017 IOP Publishing Ltd Abstract The primary goal of Kohn–Sham …
Hybrid Functionals
The famous B3LYP hybrid functional
The B3LYP approach belongs to the hybrid approximations for the exchange–correlation functional. The approximation is famous, because it gives very good results and, therefore, is extremely popu…
Wave Function Expressions
Analytical Expression of the Hartree-Fock Wave Functions
Takeshi MUKOYAMA* and Jun YAsurt Received July 8, 1992 A method to fit the atomic wave functions obtained numerically by the Hartree-Fock method to analytical functions has been tested. T…
Potential Model
Model Potential for Atoms and Ions
Takeshi MUKOYAMA* and Gabor HocKt Received February 9, 1993 A method to calculate the model potential for atoms and ions from the numerical potential has been developed. The method co…
Potential Model
Model Potential Method in Hartree-Fock-Slater Formalism
Shinichi Katsuki 1 , and Misako Inokuchi 2 1 College of General Education, Kyushu University 2 Department of Home Life Science, Fukuoka Women's University Received June 7, 1982 A new formula…
Solid Calculations
CONSTRUCTION OF AN OPTIMIZED Z-INDEPENDENT STATISTICAL EXCHANGE POTENTIAL FOR ATOMIC, MOLECULAR, AND SOLID STATE CALCULATIONS
K. Schwarz, F. Herman Résumé. - La methode Xa optimisk presente un inconvenient : la valeur optimum de a pour les atomes isolCs dCpend de 2, du fait que VX~ doit representer des effets …
Hartree-Fock Method
Some Studies of the General Hartree-Fock Method
This chapter discusses the original Hartree–Fock method—referred as the GHF-scheme— for some simple atomic and molecular systems by using general spin-orbitals of a complex character, and t…
