Year: 1996
Type: article
Abstract: We present a theory for the ab initio computation of NMR chemical shifts $(\ensuremath{\sigma})$ in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a supercell technique, to nonperiodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen $\ensuremath{\sigma}$ for a set of free molecules, for an ionic crystal LiH, and for a H-bonded crystal HF, using density functional theory in the local density approximation. The results are in excellent agreement with experimental data.
Source: Physical Review Letters
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, U.S. Department of Energy, Adolph C. and Mary Sprague Miller Institute for Basic Research in Science, University of California Berkeley, National Centre for Supercomputing Applications, National Energy Research Scientific Computing Center, Division of Materials Research, Basic Energy Sciences, Lawrence Berkeley National Laboratory
OpenAlex ID: W2007953495