Classical density-functional theory applied to the solid state

Density functional theory in the solid state.

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of st...

Density functional theory in the solid state Philip

1Department of Physics, University of York, York YO10 5DD, UK 2Scientific Computing Department, STFC Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX, UK 3Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK 4Department of Physics, University of Durham, South Road, Durham DH1 3LE, UK 5Department of Physics and Astronomy, University College London, LondonWC1E 6BT...

Classical Density Functional Theory of Ionic Liquids

Double-hybrid density-functional theory applied to molecular crystals.

We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than ...

Time-dependent density functional theory applied to superfluid nuclei

We describe the response of superfluid nuclei to any external time-dependent probe within an extension of the density functional theory, the time-dependent superfluid local density approximation (TD-SLDA). All quasi-particle wave functions (qpwfs) are represented on a threedimensional spatial grid to allow for the breaking of all possible symmetries, and subsequently these functions are evolved...