Semi-empirical and DFT Studies of the Periodic Parameters
Semi-empirical and Density Functional Theoretical Studies of the Periodic Parameters
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The present work contains the scope of theoretical field and the aim of the work, the history of periodic table and periodicity of elements, the concept of different Quantum Mechanical Methods, Semi-Empirical Methods, the Born-Oppenheimer Approximation, Slater Determinant, Wave Functions, Slater's Rules, the Average Value Theorem, Variational Principle, Hartree Self-Consistent Field Method, Post-Hartree Fock methods, Configuration interaction, Coupled cluster and the concept of density functional theory, the Method of Computation and the comparative study of the major methods for computing the...
The present work contains the scope of theoretical field and the aim of the work, the history of periodic table and periodicity of elements, the concept of different Quantum Mechanical Methods, Semi-Empirical Methods, the Born-Oppenheimer Approximation, Slater Determinant, Wave Functions, Slater's Rules, the Average Value Theorem, Variational Principle, Hartree Self-Consistent Field Method, Post-Hartree Fock methods, Configuration interaction, Coupled cluster and the concept of density functional theory, the Method of Computation and the comparative study of the major methods for computing the periodic parameters.
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