Density Functional Theory - Abinit, Atomistix Toolkit, Atomistix Virtual Nanolab, Bigdft, Car-Parrinello Method, Car-Parrinello Molecular Dynamics (Paperback)

Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. Pages: 22. Chapters: ABINIT, Atomistix ToolKit, Atomistix Virtual NanoLab, BigDFT, Car-Parrinello method, Car-Parrinello molecular dynamics, CASTEP, CONQUEST, CP2K, Electronic density, EXCITING, Hybrid functional, Jellium, Kohn-Sham equations, Lattice density functional theory, List of quantum chemistry and solid-state physics software, Local-density approximation, ONETEP, Orbital-free density functional theory, PARSEC, Pulay Stress, PWscf, Quantum ESPRESSO, Runge-Gross theorem, SIESTA (computer program), Thomas-Fermi model, Time-dependent density functional theory, Vienna Ab-initio Simulation Package, WIEN2k. Excerpt: Density functional theory (DFT) is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions. In many cases the results of DFT calculations for solid-state systems agree quite satisfactorily with experimental data. Computational costs are relatively low when compared to traditional methods, such as Hartree-Fock...