Density functional theory in 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...

Revealing the true crystal structure of L-phenylalanine using solid-state density functional theory.

Solid-state density functional theory can be used for crystal structure determination from powder X-ray diffraction data of molecular crystals that are too large and complex for conventional refinement methods.

Density‐functional theory for the solid alkali cyanides

Momentum Distribution and Charge Density in Solid-State Theory *

We present a discussion of a number of conceptual and methodological aspects associated with the theoretical characterization and computat ion of charge densities and momentum distributions in solids. The main ambition has been to stress properties that both exact and approximate quantities must possess. We have also attempted to point out conceptual and computat ional trends which would seem t...