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Density functionals

  • Density Functional Theoryby Eberhard Engel; Reiner M. Dreizler

    Springer Berlin Heidelberg 2011; US$ 129.00

    This rigorous introduction to the foundations of density functional theory includes both formal and quantitative results. It covers the topic up to and including complex issues such as orbital-dependent functionals and both time-dependent and relativistic DFT. more...

  • Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systemsby David D. O'Regan

    Springer 2011; US$ 129.00

    Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in... more...

  • Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theoryby Laura Ratcliff

    Springer 2013; US$ 129.00

    The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee... more...

  • Density Functional Theoryby David Sholl; Janice A Steckel

    Wiley 2011; US$ 111.95

    David S. Sholl is a Professor of Chemical & Biomolecular Engineering at the Georgia Institute of Technology, where he holds the Michael Tennenbaum Family Chair and is a GRA Eminent Scholar in Energy Sustainability. Janice A. Steckel is a Physical Scientist at the U.S. Department of Energy, National Energy Technology Laboratory in Pittsburgh,... more...

  • Time-Dependent Density-Functional Theoryby Carsten A. Ullrich

    Oxford University Press 2011; US$ 82.99

    Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function... more...

  • Computational Quantum Mechanics for Materials Engineersby Levente Vitos

    Springer London 2007; US$ 259.00

    Forcenturies,composersandmusicianssuccessfullycomplementedeachother. Composers provided humanity with superb compositions, and musicians have been making attempts to vivify the mysterious staves. Great performances, thosethatmanagedtocreatetheexpectedorsometimesunexpectedemotions, always captivated the audience and broke fresh ground for new artworks.... more...

  • From Atom Optics to Quantum Simulationby Sebastian Will

    Springer 2012; US$ 129.00

    This thesis explores ultracold quantum gases of bosonic and fermionic atoms in optical lattices. The highly controllable experimental setting discussed in this work, has opened the door to new insights into static and dynamical properties of ultracold quantum matter. One of the highlights reported here is the development and application of a novel... more...

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