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Density functionals

  • Density Functional Theoryby Eberhard Engel; Reiner M. Dreizler

    Springer 2011; US$ 129.00

    Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals... 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

    Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are... 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 2007; US$ 259.00

    Traditionally, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. Until recently, metallurgists have not used quantum theory for practical purposes. However, the development of modern density functional methods means that today, computational... 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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