J Harris and D Hohl 1990 J. Phys.: Condens. Matter 2 5161 doi:10.1088/0953-8984/2/23/006
Molecular dynamics for chemically bonded systems
J Harris and D Hohl
Show affiliationsThe Car-Parrinello molecular dynamics-density functional scheme derives reliable forces from the energy functional of Kohn and Sham. The authors describe an alternative approach based on a related energy functional that can be assigned a value for any density, specifically a superposition of site densities moving with the nuclear sites. 'In-out' fluctuations of the site densities are described by parameters that are treated as dynamical variables in a Lagrangian formulation. An important feature of the scheme is its adaptability with respect to the method used to solve the electronic structure part of the problem. Explicit calculations for the H2 molecule illustrate how the scheme can be used with the electrons described in terms of a localised orbital basis.
- PACS
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71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 23 (11 June 1990)
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Molecular dynamics for chemically bonded systems
J Harris and D Hohl 1990 J. Phys.: Condens. Matter 2 5161
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