David Koes edited paragraph_textit_Ab_initio_Calcuation__.tex  about 8 years ago

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\paragraph{\textit{Ab initio} Calcuation} Calcuation (Table~\ref{abinitio})}  ABINIT \cite{Gonze_2009} is a quantum package which is able to calculate the total energy, charge density and electronic structure of molecules and periodic solids within density functional theory (DFT) and Many-Body Perturbation Theory (MBPT), using pseudopotentials and a planewave or wavelet basis. ABINIT also can optimize the geometry, perform molecular dynamics simulations, or generate dynamical matrices, Born effective charges, and dielectric tensors and many more properties.