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Basis Sets and Pseudopotentials in Periodic LCAO Calculations

Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 153)

Abstract

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 [10]: atomic-sphere (AS) methods, plane-wave (PW) methods, localized atomic-like orbitals (LCAO) methods. Each method has its advantages and disadvantages.

Keywords

Core Potential Orbital Exponent Atomic Natural Orbital Pseudo Orbital LCAO Calculation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2007

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