![]() The accuracy of the PW expansion of the electron density in the GPW method is controlled by the cutoff value E cut restricting the maximal allowed value of | G| 2. Interfaces to other programs and technical aspects of CP2K are specified in Secs. XI, followed by various embedding techniques, which are summarized in Sec. Energy decomposition and spectroscopic analysis methods are presented in Sec. IX to facilitate linear-scaling AIMD, whose key concepts are detailed in Sec. Conventional orthogonal localized orbitals, non-orthogonal localized orbitals (NLMOs), absolutely localized molecular orbitals (ALMOs), and compact localized molecular orbitals (CLMOs) are discussed in Sec. Sections VIII and XIII are devoted to low-scaling eigenvalue solver based on sparse matrix linear algebra using the distributed block compressed sparse row (DBCSR) library. ![]() Thereafter, constrained DFT (CDFT), density functional perturbation theory (DFPT), and time-dependent DFT (TD-DFT) are described in Secs. II and before Hartree–Fock and beyond Hartree–Fock methods are covered in Secs. The remainder of this paper is organized as follows: The Gaussian and plane wave (GPW) approach to density functional theory (DFT) is reviewed in Sec. Mundy, Christian Plessl, Matt Watkins, Joost VandeVondele, Matthias Krack, Jürg Hutter CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria Tabacchi, Andreas Glöß, Michael Lass, Iain Bethune, Christopher J. Khaliullin, Ole Schütt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valéry Weber, Urban Borštnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans Pabst, Tiziano Müller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. ![]() Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. ![]()
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