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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with

Masaki Okoshi1, Hiromi Nakai

  • 1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.

Journal of Computational Chemistry
|April 25, 2014
PubMed

Keywords:
Lagrange interpolation techniqueab initio molecular dynamics simulationacceleration techniquemulticonfigurational wave function theoryself-consistent field convergence

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