Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations Page: 53
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cell and the plane wave cut-off distance, and that the complexity of the system inside
the simulation cell does not have a significant effect.
Plane wave basis have difficulties with the simulation of core electrons since it
requires a large number of highly oscillating functions to adequately describe the
interactions. This issue has been addressed with the implementation of
pseudopotentials, described later in this chapter.
2.4.6.3 Gaussian plane wave (GPW) basis
The Gaussian plane wave (GPW) basis consists of both Gaussian and plane
wave type orbitals. In essence, a set of Gaussian basis sets are used to describe the
localized wave functions and electron density, and then a set of plane wave basis
describes the longer range interactions [219]. The use of plane waves for a portion of
the basis allows for more efficient calculation of the density as well as the more natural
inclusion of periodic boundary conditions. Due to efficient treatment of the periodic
boundary, the GPW method is recommended for the use in the simulation of large
dense systems including liquids and solids [219]. Further developments in the use of
GPW methods have allowed for the development of an augmented-plane-wave (GAPW)
methods which allows for all electron calculations. Recent work by VandeVondele and
coworkers has demonstrated the use of the GPW method for the simulation of liquid
water as well as oxide systems [78,219].
The GPW basis implemented as the QUICKSTEP method in the CP2K code
which is a multi-use atomistic code developed by European and Pacific Northwest53
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Rimsza, Jessica M. Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations, dissertation, May 2016; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc849660/m1/64/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .