The dynamic structure of liquid sodium from ab initio simulation
- 11 July 1994
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 6 (28) , 5231-5241
- https://doi.org/10.1088/0953-8984/6/28/002
Abstract
Data that pertain to experimental X-ray and inelastic neutron scattering studies of liquid sodium are obtained from an ab initio molecular dynamics simulation. A long run was used, so the statistical precision of the calculated quantities is as good as obtained experimentally. The long run is made possible by the use of a recently developed modification of the Car-Parrinello method which uses an orbital-free density functional to prescribe the electron energetics. Agreement with experiment is excellent.Keywords
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