Crystal orbitals from Bloch functions LCAO CO method

Bom von Karman Boundary Condition in 3-D Crystal Orbitals from Bloch Functions (LCAO CO Method)... 

Crystal orbitals from Bloch functions (LCAO CO method)... 

The HF CO method is especially efficient if the Bloch orbitals are calculated in the form of a linear combination of atomic orbitals (LCAO)1 2 since in this case the large amount of experience collected in the field of molecular quantum mechanics can be used in crystal HF studies. The atomic basis orbitals applied for the above mentioned expansion are usually optimized in atoms and molecules. They can be Slater-type exponential functions if the integrals are evaluated in momentum space3 or Gaussian orbitals if one prefers to work in configuration space. The specific computational problems arising from the infinite periodic crystal potential will be discussed later. 

---