Basis Sets and Pseudopotentials in Periodic LCAO Calculations
The choice of the basis set is of particular importance when treating periodic systems where a large variety of chemical bonding can be found. The following three approaches to the basis-set choice define three types of methods of the electronic-structure calculations in crystals : atomic-sphere (AS) methods, plane-wave (PW) methods, localized atomic-like orbitals (LCAO) methods. Each method has its advantages and disadvantages.
KeywordsCore Potential Orbital Exponent Atomic Natural Orbital Pseudo Orbital LCAO Calculation
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