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The Hartree–Fock Method for Many–Electron Problems
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1 Back ground of the Hartree-Fock method
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1.1 Introduction
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1.2 The Born-Oppenheimer approximation and the independent particle method
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1.3 Many-electron systems and the Slater determinant
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1.4 Self-consistency and exchange
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1.4.1 Derivation of the Hartree-Fock equations
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1.4.2 The Hartree-Fock equations
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2 The variational method for the Schrodinger equation
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2.1 Variational calculus
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2.2 Solution of the generalized eigenvalue problem
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2.3 Perturbation theory and variational calculus
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3 Basis functions
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3.1 Introduction
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3.2 Closed- and open-shell systems
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3.3 Bais functions: STO and GTO
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4 Theoretical framework - CRYSTAL code
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4.1 Basic equations
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4.2 Treatment of the Coulomb series
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4.3 The exchange series
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4.4 Exploitation of symmetry
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4.5 Reciprocal space integration
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5 Applications and results with CRYSTAL Code for Piezoelectric calculations on ZnO Wurtzite
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5.1 Brief input files and output results
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5.2 More details of the input file
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5.3 More details of the output results
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5.3.1 Crystallography informations
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5.3.2 Elastic calculation informations
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5.3.3 Routine evaluation of elastic and piezoelectric tensors
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5.3.4 Results
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- References
- 出版地 ： 臺灣
- 語言 ： 英文
- DOI ： 10.978.9865608/484
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